ACD/Labs0709041143 22 40 0 0 0 0 0 0 0 0 22 V2000 8.4529 -17.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5359 -11.9699 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 7.8254 -15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4796 -17.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2545 -15.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5392 -13.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3819 -8.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7543 -6.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5739 -6.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9574 -8.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6776 -9.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6151 -17.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6981 -11.7960 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 15.9876 -15.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6419 -17.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4168 -15.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7014 -13.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5441 -8.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9165 -6.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7361 -6.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1196 -8.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8398 -9.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 A 1 CH M CHG 1 2 2 A 3 CH A 4 CH- A 5 CH A 6 CH A 7 CH A 8 CH- A 9 CH A 10 CH A 11 CH M END > 2Ferrocene $$$$ ACD/Labs0709041146 22 18 0 0 0 0 0 0 0 0 2 V2000 11.6222 -9.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1350 -9.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6222 -7.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7551 -9.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1351 -7.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8833 -9.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0115 -9.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2679 -9.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1294 -10.0600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.0114 -11.1654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 -8.7803 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 11.2606 -17.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7687 -17.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2606 -16.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3935 -18.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7688 -16.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5217 -17.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6451 -18.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9016 -18.4665 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8852 -18.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6451 -19.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1719 -17.2712 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 9 1 1 0 0 0 0 10 7 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 20 12 1 0 0 0 0 21 18 1 0 0 0 0 M CHG 4 9 -1 11 1 19 -1 22 1 M END > 2MSG $$$$ -ISIS- 07090409392D 18 18 0 0 0 0 0 0 0 0999 V2000 1.9463 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -2.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -3.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 -2.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 1.4876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4196 1.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1040 -5.9871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0343 3.6454 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 -2.3693 2.7334 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -0.6701 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 1.6125 -5.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -8.4787 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 6.5956 -5.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5773 2.7334 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 9.6653 -0.6701 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 3 6 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 7 11 1 1 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 9 14 1 1 0 0 0 15 9 1 0 0 0 0 16 8 1 0 0 0 0 8 17 1 1 0 0 0 18 8 1 0 0 0 0 M ISO 6 10 13 11 13 12 13 14 13 17 13 18 13 M END > 3cycles $$$$ #140/Clipboard #2 -ISIS- 04130117102D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.1625 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 -3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 9 13 2 0 0 0 0 6 7 1 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 2 0 0 0 0 7 8 2 0 0 0 0 12 16 2 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 2 0 0 0 0 18 15 1 0 0 0 0 4 5 1 0 0 0 0 12 19 1 0 0 0 0 5 10 1 0 0 0 0 19 20 2 0 0 0 0 2 3 1 0 0 0 0 20 21 1 0 0 0 0 10 11 3 0 0 0 0 21 22 2 0 0 0 0 5 6 2 0 0 0 0 1 23 1 0 0 0 0 11 12 1 0 0 0 0 23 24 3 0 0 0 0 24 22 1 0 0 0 0 M END > bigAltCycle $$$$ -ISIS- 02050216312D 13 18 0 0 0 0 0 0 0 0999 V2000 5.3625 -10.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6333 -9.8125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6042 -10.0833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3875 -11.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0875 -11.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6292 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -9.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -10.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 -11.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -11.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 -12.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 -10.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -9.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 1 4 1 0 0 0 0 4 9 1 0 0 0 0 8 9 1 0 0 0 0 1 2 1 0 0 0 0 5 10 1 0 0 0 0 1 5 1 0 0 0 0 5 11 1 0 0 0 0 10 11 1 0 0 0 0 5 4 1 0 0 0 0 3 12 1 0 0 0 0 1 3 1 0 0 0 0 3 13 1 0 0 0 0 13 12 1 0 0 0 0 M END > block1 $$$$ 13c6.mol #1. ACD/Labs0807001430 18 18 0 0 0 0 0 0 0 0 2 11.1296 -8.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2873 -7.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4451 -8.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1296 -11.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2873 -12.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4451 -11.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9718 -7.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6029 -7.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2873 -15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2176 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8140 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7260 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7958 -15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2873 -17.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7789 -15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3571 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7606 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8486 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 3 6 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 14 9 1 0 0 0 0 15 9 1 0 0 0 0 16 8 1 0 0 0 0 17 8 1 0 0 0 0 18 8 1 0 0 0 0 M ISO 6 10 13 11 13 12 13 14 13 17 13 18 13 M END > c13-bu3-benzene $$$$ BUCKMINSTERFULLERENE USERSTR 07209813162D 1 1.0 0.0 115862 60 90 0 0 0 0 0 0 0 0999 V2000 7.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 10.0000 27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 14.0000 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0000 27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 32.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 44.0000 0.0000 C 0 0 0 0 0 0 0 0 0 22.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 42.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -25.0000 22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 49.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -28.0000 46.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 61.0000 0.0000 C 0 0 0 0 0 0 0 0 0 13.0000 49.0000 0.0000 C 0 0 0 0 0 0 0 0 0 22.0000 42.0000 0.0000 C 0 0 0 0 0 0 0 0 0 14.0000 61.0000 0.0000 C 0 0 0 0 0 0 0 0 0 32.0000 47.0000 0.0000 C 0 0 0 0 0 0 0 0 0 29.0000 22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 40.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 34.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 14.0000 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -21.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -29.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 48.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 45.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 61.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 56.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 13.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -7.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -41.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -44.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -51.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -57.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -31.0000 57.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -21.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -42.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -24.0000 77.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0 34.0000 58.0000 0.0000 C 0 0 0 0 0 0 0 0 0 27.0000 77.0000 0.0000 C 0 0 0 0 0 0 0 0 0 44.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -38.0000 77.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -48.0000 90.0000 0.0000 C 0 0 0 0 0 0 0 0 0 40.0000 77.0000 0.0000 C 0 0 0 0 0 0 0 0 0 50.0000 90.0000 0.0000 C 0 0 0 0 0 0 0 0 0 65.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 80.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 -42.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 -60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -61.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -79.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 10 2 0 0 0 0 3 7 1 0 0 0 0 4 24 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 28 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 9 13 1 0 0 0 0 10 20 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 30 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 14 43 2 0 0 0 0 14 30 1 0 0 0 0 15 44 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 47 2 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 35 2 0 0 0 0 27 36 2 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 55 2 0 0 0 0 33 50 1 0 0 0 0 34 55 1 0 0 0 0 34 37 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 57 1 0 0 0 0 38 57 2 0 0 0 0 38 41 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 59 2 0 0 0 0 42 45 2 0 0 0 0 42 59 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 2 0 0 0 0 45 51 1 0 0 0 0 46 51 1 0 0 0 0 46 49 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 2 0 0 0 0 49 53 2 0 0 0 0 50 53 1 0 0 0 0 51 52 2 0 0 0 0 52 54 1 0 0 0 0 52 60 1 0 0 0 0 53 54 1 0 0 0 0 54 56 2 0 0 0 0 55 56 1 0 0 0 0 56 58 1 0 0 0 0 57 58 1 0 0 0 0 58 60 2 0 0 0 0 59 60 1 0 0 0 0 M END > C60 $$$$ -ISIS- 03070216492D 60 90 0 0 0 0 0 0 0 0999 V2000 6.8736 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2653 -8.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 -11.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -8.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 -11.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 -7.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8153 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 -9.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 -5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -6.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 -4.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6528 -5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8153 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 -4.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1097 -6.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7222 -9.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2069 -10.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1444 -8.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3694 -11.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 -12.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -12.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7806 -13.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -13.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -10.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -11.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -8.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1792 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7917 -11.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8653 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2181 -12.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0056 -15.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -15.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6528 -16.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 -16.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -11.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 -12.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2069 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3694 -4.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4625 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6639 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2458 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1444 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4389 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3806 -11.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3222 -11.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -17.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -19.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 -11.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -12.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 10 2 0 0 0 0 3 7 1 0 0 0 0 4 24 2 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 28 1 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 9 13 1 0 0 0 0 10 20 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 30 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 14 43 2 0 0 0 0 14 30 1 0 0 0 0 15 44 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 47 2 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 35 2 0 0 0 0 27 36 2 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 55 2 0 0 0 0 33 50 1 0 0 0 0 34 55 1 0 0 0 0 34 37 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 57 1 0 0 0 0 38 57 2 0 0 0 0 38 41 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 59 2 0 0 0 0 42 45 2 0 0 0 0 42 59 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 2 0 0 0 0 45 51 1 0 0 0 0 46 51 1 0 0 0 0 46 49 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 2 0 0 0 0 49 53 2 0 0 0 0 50 53 1 0 0 0 0 51 52 2 0 0 0 0 52 54 1 0 0 0 0 52 60 1 0 0 0 0 53 54 1 0 0 0 0 54 56 2 0 0 0 0 55 56 1 0 0 0 0 56 58 1 0 0 0 0 57 58 1 0 0 0 0 58 60 2 0 0 0 0 59 60 1 0 0 0 0 M END > C60 $$$$ ACD/Labs0709041100 18 16 0 0 0 0 0 0 0 0 2 V2000 7.2361 -14.7202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8961 -13.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7558 -15.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1566 -13.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7458 -15.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1466 -14.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 -13.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1653 -16.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1723 -15.7008 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8191 -20.0064 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4791 -18.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3388 -20.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7396 -19.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3288 -20.8066 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 17.7296 -19.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -18.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7483 -21.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7553 -20.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 10 1 0 0 0 0 17 10 1 0 0 0 0 18 15 2 0 0 0 0 M CHG 4 1 1 9 -1 10 1 14 -1 M END > cancel_charges $$$$ -ISIS- 10150118152D 8 6 0 0 0 0 0 0 0 0999 V2000 4.2375 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -1.0937 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -1.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -2.6875 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4035 -0.9062 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 6.5632 -0.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4833 -2.5000 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 1 0 0 0 0 1 3 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M ISO 1 6 2 M END > CH2DT $$$$ -ISIS- 01040218282D 30 24 0 0 0 0 0 0 0 0999 V2000 -0.8212 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 -1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7667 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2979 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -4.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -4.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 -4.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 -5.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7375 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2688 -3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 3 5 1 0 0 0 0 12 15 1 1 0 0 0 14 16 1 1 0 0 0 6 7 2 0 0 0 0 17 18 2 0 0 0 0 18 19 2 0 0 0 0 7 8 2 0 0 0 0 19 20 2 0 0 0 0 1 2 2 0 0 0 0 17 21 1 1 0 0 0 8 9 2 0 0 0 0 20 22 1 6 0 0 0 6 10 1 0 0 0 0 23 24 2 0 0 0 0 2 3 2 0 0 0 0 24 25 1 6 0 0 0 9 11 1 0 0 0 0 23 26 1 6 0 0 0 1 4 1 0 0 0 0 27 28 2 0 0 0 0 12 13 2 0 0 0 0 28 29 1 1 0 0 0 27 30 1 6 0 0 0 M END > cumulenes $$$$ ACD/Labs0709041125 16 20 0 0 0 0 0 0 0 0 1 V2000 7.7462 -8.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8881 -8.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 -12.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 -15.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2998 -12.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0153 -15.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0612 -13.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0518 -17.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -6.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1141 -6.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7484 -10.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1758 -15.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0518 -10.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0049 -19.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -16.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 -12.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 3 7 1 1 0 0 0 5 7 1 1 0 0 0 4 8 1 1 0 0 0 6 8 1 1 0 0 0 1 9 1 6 0 0 0 1 2 1 0 0 0 0 2 10 1 6 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 2 1 0 0 0 0 6 12 1 0 0 0 0 4 1 1 0 0 0 0 7 13 1 1 0 0 0 6 2 1 0 0 0 0 8 14 1 1 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 3 1 1 0 0 0 0 3 16 1 0 0 0 0 M END > cuneane $$$$ ACD/Labs0709041130 28 32 0 0 0 0 0 0 0 0 1 V2000 10.9592 -8.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8557 -8.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7932 -9.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7080 -8.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9377 -10.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7242 -10.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9293 -9.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7158 -9.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9415 -6.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9934 -7.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4161 -9.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6979 -8.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9171 -8.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 -9.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7064 -7.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 -7.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5886 -10.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7205 -11.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9982 -10.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9368 -11.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2485 -7.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1450 -8.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0825 -8.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9973 -7.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2270 -9.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0135 -9.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2187 -8.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0051 -8.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 1 1 0 0 0 0 1 10 1 0 0 0 0 4 3 1 0 0 0 0 2 11 1 0 0 0 0 6 5 1 0 0 0 0 2 12 1 0 0 0 0 7 5 1 0 0 0 0 3 13 1 0 0 0 0 8 6 1 0 0 0 0 3 14 1 0 0 0 0 7 8 1 0 0 0 0 4 15 1 0 0 0 0 3 8 1 0 0 0 0 4 16 1 0 0 0 0 4 8 1 0 0 0 0 6 17 1 0 0 0 0 1 7 1 0 0 0 0 6 18 1 0 0 0 0 2 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 22 21 1 0 0 0 0 24 23 1 0 0 0 0 26 25 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 M END > Dispiro2022octanes $$$$ -ISIS- 01080217452D 11 12 0 0 0 0 0 0 0 0999 V2000 3.8747 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -1.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -2.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 -2.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -2.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 -2.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 M END > guanine $$$$ -ISIS- 01150209192D 11 12 0 0 0 0 0 0 0 0999 V2000 3.8747 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -1.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -2.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 -2.9115 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 4.5771 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -2.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 -2.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 M ISO 2 4 15 7 16 M END > guanineIsotope $$$$ -ISIS- 01150209512D 1 0 0 0 0 0 0 0 0 0999 V2000 -0.8167 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 M END > H2O $$$$ 145616 BBtclserve11129917482D 0 0.00000 0.00000108954 17774-87-7 53 56 0 0 0 0 0 0 0 0 1 V2000 5.4641 2.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4041 2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 5.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 5.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.5895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8053 3.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7349 1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 6.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 5.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3322 1.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 -2.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -3.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1412 1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -4.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7705 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -4.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1773 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6101 -5.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1361 -0.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3337 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6046 -5.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3695 0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3333 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2292 -2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6308 -6.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5923 -5.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2015 -2.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8708 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -6.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5059 -4.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8899 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7496 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2830 -4.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0284 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8623 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6059 -0.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0084 -4.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 44 49 1 0 0 0 0 46 50 1 0 0 0 0 47 51 1 0 0 0 0 47 52 2 0 0 0 0 49 53 1 0 0 0 0 8 11 1 0 0 0 0 12 16 2 0 0 0 0 15 18 1 0 0 0 0 46 49 1 0 0 0 0 M END > 145616 > 17774-87-7 > NCI#145616-bigCycle $$$$ 4 BBtclserve11129916382D 0 0.00000 0.00000 4 121-66-4 9 9 0 0 0 0 0 0 0 0 2 V2000 3.0878 1.4239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9538 1.9239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2218 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2788 -0.1639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 M CHG 2 1 1 2 -1 M END > 4 > 121-66-4 > NSC#4-nitro $$$$ 80269 BBtclserve11129917162D 0 0.00000 0.00000 63962 33250-29-2 9 10 0 0 0 0 0 0 0 0 2 V2000 6.0777 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 M CHG 1 6 1 M END > 80269 > 33250-29-2 > NSC#80269 $$$$ 80296 BBtclserve11129917162D 0 0.00000 0.00000 63986 3210-48-8 16 17 0 0 0 0 0 0 0 0 2 V2000 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 -0.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 -2.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0000 -1.2500 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 15 16 2 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 15 1 16 -1 M END > 80296 > 3210-48-8 > NSC#80296-N3 $$$$ 11 ROtclserve11150008142D 0 0.00000 0.00000 24 38 38 0 0 0 0 0 0 0 0 1 V2000 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 2 0 0 0 0 5 15 1 0 0 0 0 14 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 11 > 88-58-4 > CC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)C > 630160899ba6ea50 > NSC-11-substBenzene $$$$ 206190 ROtclserve11150012092D 0 0.00000 0.000001291030 36 35 0 0 0 0 0 0 0 0 1 V2000 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4422 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5482 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 4 11 2 0 0 0 0 1 12 1 0 0 0 0 2 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 15 20 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 206190 > CC(=NNC(=N)NN(O)O)C(C)=NNC(=N)NN(O)O > 85c5697a5ee8f552 > NSC-206190 $$$$ 3090 ROtclserve11150008172D 0 0.00000 0.00000 25088 58 60 0 0 0 0 0 0 0 0 2 V2000 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1541 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4142 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1742 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3503 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9703 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 7 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 17 25 1 0 0 0 0 6 26 1 0 0 0 0 26 27 2 0 0 0 0 3 27 1 0 0 0 0 2 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M CHG 1 21 1 M END > 3090 > 548-62-9 > CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C > c54777364692919c > NSC-3090-bigSym $$$$ 39 rtcorina 08199617233D Corina 1.7 0002 26.07.1996 29 30 -0.0187 1.5258 0.0104 C 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 1.3220 2.0204 0.0003 O 0 0 0 -0.7475 2.0250 -1.2105 C 0 0 0 0.7309 -0.5033 1.2229 C 0 0 0 -0.4041 3.2405 -1.7715 C 0 0 0 -1.7560 1.2644 -1.7727 C 0 0 0 0.0344 -0.7495 2.3910 C 0 0 0 2.0955 -0.7203 1.1728 C 0 0 0 -1.0728 3.6985 -2.8916 C 0 0 0 -2.4245 1.7223 -2.8924 C 0 0 0 0.7031 -1.2075 3.5111 C 0 0 0 2.7639 -1.1782 2.2925 C 0 0 0 -2.0845 2.9407 -3.4505 C 0 0 0 2.0680 -1.4195 3.4626 C 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 1.7367 1.6872 -0.8072 H 0 0 0 0.3865 3.8327 -1.3347 H 0 0 0 -2.0212 0.3124 -1.3371 H 0 0 0 -1.0321 -0.5839 2.4290 H 0 0 0 2.6389 -0.5325 0.2586 H 0 0 0 -0.8049 4.6487 -3.3295 H 0 0 0 -3.2120 1.1280 -3.3318 H 0 0 0 0.1590 -1.3992 4.4241 H 0 0 0 3.8298 -1.3481 2.2533 H 0 0 0 -2.6071 3.2986 -4.3252 H 0 0 0 2.5905 -1.7769 4.3377 H 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 16 1 0 2 5 1 0 2 17 1 0 2 18 1 0 3 19 1 0 4 6 2 0 4 7 1 0 5 8 2 0 5 9 1 0 6 10 1 0 6 20 1 0 7 11 2 0 7 21 1 0 8 12 1 0 8 22 1 0 9 13 2 0 9 23 1 0 10 14 2 0 10 24 1 0 11 14 1 0 11 25 1 0 12 15 2 0 12 26 1 0 13 15 1 0 13 27 1 0 14 28 1 0 15 29 1 0 > 39 > 614-29-9 > NSC-39-biBenzyl $$$$ 5063 BBtclserve11129916412D 0 0.00000 0.00000 4997 10329-15-4 36 38 0 0 0 0 0 0 0 0 1 V2000 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7943 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7943 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3924 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3924 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 27 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 10 12 1 0 0 0 0 17 18 1 0 0 0 0 28 30 1 0 0 0 0 35 36 1 0 0 0 0 M END > 5063 > 10329-15-4 > 2.00E-04 M > 2.00E-04 4 > 2.00E-04 M = 3.21E-05 4 > CI > NSC-5063-2taut $$$$ 5 ROtclserve11150008142D 0 0.00000 0.00000 7 26 28 0 0 0 0 0 0 0 0 1 V2000 6.3465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1391 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1881 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 15 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 5 > 117-79-3 > NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O > 869cffcef7872e8d > NSC-5Anthra $$$$ ACD/Labs0709041010 22 24 0 0 0 0 0 0 0 0 1 V2000 9.2912 -9.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8009 -6.9967 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7063 -7.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 -9.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1531 -6.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5689 -7.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7408 -6.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8789 -9.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3257 -7.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1335 -6.5716 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.2311 -8.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6519 -14.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -12.3280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0670 -13.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 -14.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5138 -11.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9296 -13.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1015 -11.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2396 -14.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6864 -13.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4941 -11.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5918 -14.0466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 1 3 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 0 0 0 0 6 8 1 1 0 0 0 9 7 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 9 11 1 1 0 0 0 14 13 1 0 0 0 0 14 15 1 1 0 0 0 12 14 1 0 0 0 0 16 14 1 0 0 0 0 17 12 1 0 0 0 0 16 17 1 0 0 0 0 18 17 1 0 0 0 0 17 19 1 1 0 0 0 20 18 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 20 22 1 1 0 0 0 M END > spiro $$$$ -ISIS- 01110212142D 13 13 0 0 0 0 0 0 0 0999 V2000 3.2267 -3.3179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6630 -4.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -6.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4762 -4.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -7.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -0.8816 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 3.2267 1.5547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9930 -0.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -8.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -8.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -11.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 1.5584 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 3.5500 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 5 4 1 0 0 0 0 1 6 1 1 0 0 0 7 6 1 0 0 0 0 8 6 2 0 0 0 0 3 9 1 1 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 7 12 1 1 0 0 0 7 13 1 1 0 0 0 M ISO 1 6 13 M END > Stereo-DT $$$$ -ISIS- 08310113002D 32 32 0 0 0 0 0 0 0 0999 V2000 9.3338 3.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -3.4350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7755 -5.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -6.6397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0245 -5.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 -3.1944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0655 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3589 -2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -8.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -2.2064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3811 -3.5490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3698 -2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -0.0150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7865 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6105 -0.3190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4725 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7011 -1.2564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0818 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7911 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7011 -2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3225 -3.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8911 1.7963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9298 3.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9558 1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4631 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1461 -5.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 1.0593 0.0000 N 0 2 0 0 0 0 0 0 0 0 0 0 10.4208 -7.3208 0.0000 N 0 2 0 0 0 0 0 0 0 0 0 0 12.3228 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7049 -6.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2348 -9.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 2 1 0 0 0 0 7 6 1 0 0 0 0 2 8 1 1 0 0 0 4 9 1 1 0 0 0 10 6 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 1 0 0 0 17 16 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 6 0 0 0 20 17 1 0 0 0 0 21 20 1 0 0 0 0 15 22 1 6 0 0 0 23 22 1 0 0 0 0 23 1 1 1 0 0 0 23 24 1 6 0 0 0 25 23 1 0 0 0 0 26 25 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 29 30 1 0 0 0 0 5 4 1 0 0 0 0 29 31 1 0 0 0 0 6 5 1 0 0 0 0 29 32 1 0 0 0 0 M CHG 2 28 2 29 2 M RAD 1 27 3 M END > stereo $$$$ -ISIS- 12270110152D 11 11 0 0 0 0 0 0 0 0999 V2000 3.2267 -1.8596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6630 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -4.6728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4762 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -5.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 3.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 0.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -7.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -7.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -9.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 5 4 1 0 0 0 0 1 6 1 1 0 0 0 7 6 1 0 0 0 0 8 6 2 0 0 0 0 3 9 1 1 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 M END > stertaut $$$$ -ISIS- 12270112032D 12 12 0 0 0 0 0 0 0 0999 V2000 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 5 4 1 0 0 0 0 1 6 1 1 0 0 0 7 6 1 0 0 0 0 8 6 2 0 0 0 0 3 9 1 1 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 7 12 1 0 0 0 0 M ISO 1 6 13 M END > stertautiso-d $$$$ -ISIS- 12270110582D 11 11 0 0 0 0 0 0 0 0999 V2000 3.2267 -1.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -3.9145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 1.3350 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 5 4 1 0 0 0 0 1 6 1 1 0 0 0 7 6 1 0 0 0 0 8 6 2 0 0 0 0 3 9 1 1 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 M ISO 1 6 13 M END > stertautiso $$$$ -ISIS- 12270110582D 11 11 0 0 0 0 0 0 0 0999 V2000 3.2267 -1.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -3.9145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 1.3350 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 5 4 1 0 0 0 0 1 6 1 1 0 0 0 7 6 1 0 0 0 0 8 6 2 0 0 0 0 3 9 1 1 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 M ISO 1 6 12 M END > stertautiso12 $$$$ -ISIS- 12270112032D 12 12 0 0 0 0 0 0 0 0999 V2000 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 5 4 1 0 0 0 0 1 6 1 1 0 0 0 7 6 1 0 0 0 0 8 6 2 0 0 0 0 3 9 1 1 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 7 12 1 0 0 0 0 M ISO 1 6 13 M END $$$$ -ISIS- 01090216092D 12 12 0 0 0 0 0 0 0 0999 V2000 3.2267 -1.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -3.9145 0.0000 C 1 0 1 0 0 0 0 0 0 0 0 0 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -8.7833 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 5 4 1 0 0 0 0 1 6 1 1 0 0 0 7 6 1 0 0 0 0 8 6 2 0 0 0 0 3 9 1 1 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 11 12 1 0 0 0 0 M ISO 1 3 13 M END $$$$ -ISIS- 01090216142D 12 12 0 0 0 0 0 0 0 0999 V2000 3.2267 -1.1013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -3.9145 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1078 -0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 -8.8125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 1 0 0 0 7 6 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 1 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 11 12 1 0 0 0 0 M ISO 1 3 13 M END $$$$ -ISIS- 01090218132D 12 12 0 0 0 0 0 0 0 0999 V2000 3.1142 -1.1013 0.0000 C -1 0 3 0 0 0 0 0 0 0 0 0 5.5505 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -3.9145 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0 8.3637 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 -0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1142 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -8.8125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 1 1 0 0 0 0 2 4 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 1 0 0 0 7 6 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 1 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 11 12 1 0 0 0 0 M ISO 2 1 11 3 13 M END > substCycloprop $$$$ -ISIS- 01160213122D 15 15 0 0 0 0 0 0 0 0999 V2000 2.7100 -1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -2.5079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7100 -3.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9595 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 -6.3507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1084 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7708 -2.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9666 0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0291 -5.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -8.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -7.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 5 8 1 0 0 0 0 3 2 1 0 0 0 0 5 9 1 0 0 0 0 3 1 2 0 0 0 0 4 10 1 0 0 0 0 4 2 1 0 0 0 0 4 11 1 0 0 0 0 5 1 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 3 1 0 0 0 0 6 14 1 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 M END > t-stereo $$$$ -ISIS- 01210200522D 25 28 0 0 0 0 0 0 0 0999 V2000 0.6601 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -1.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -3.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9905 -2.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -3.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 -4.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -3.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -2.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 -4.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -4.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -3.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -5.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -5.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -6.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -5.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 -5.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 7 9 1 0 0 0 0 1 2 2 0 0 0 0 7 4 1 0 0 0 0 14 15 2 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 8 9 2 0 0 0 0 17 18 1 0 0 0 0 4 5 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 7 18 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 10 11 2 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 2 0 0 0 0 11 12 1 0 0 0 0 23 24 1 0 0 0 0 6 1 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 7 20 1 0 0 0 0 M END > tetraphenyl $$$$ -ISIS- 09130111282D 27 33 0 0 0 0 0 0 0 0999 V2000 -1.1125 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.5458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0333 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -0.3917 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.7292 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3125 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -6.8667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.0417 -6.8667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -8.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -8.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -9.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -4.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -6.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -4.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 4 5 1 0 0 0 0 15 13 1 0 0 0 0 1 2 1 0 0 0 0 9 14 1 0 0 0 0 4 6 2 0 0 0 0 14 15 2 0 0 0 0 6 7 1 0 0 0 0 16 17 2 0 0 0 0 5 7 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 1 3 2 0 0 0 0 17 19 1 0 0 0 0 3 4 1 0 0 0 0 19 20 1 0 0 0 0 8 9 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 20 22 2 0 0 0 0 8 10 2 0 0 0 0 18 23 1 0 0 0 0 10 11 1 0 0 0 0 21 24 1 0 0 0 0 23 24 2 0 0 0 0 2 4 2 0 0 0 0 17 25 1 0 0 0 0 9 11 2 0 0 0 0 20 26 2 0 0 0 0 11 15 1 0 0 0 0 25 27 2 0 0 0 0 27 26 1 0 0 0 0 M END > tightCycles $$$$ -ISIS- 02080211222D 26 28 0 0 0 0 0 0 0 0999 V2000 6.3215 -8.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 -9.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 -9.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 -10.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 -11.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -12.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -10.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -9.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1703 -9.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1141 -9.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1141 -10.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1703 -11.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -11.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -10.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -9.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -9.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -9.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -8.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6498 -9.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6498 -11.0129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -11.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -11.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -10.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -8.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -9.4683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -8.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 4 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 3 16 1 0 0 0 0 15 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 M CHG 2 1 -1 18 1 M RAD 3 1 2 18 3 24 3 M END > trad $$$$