11831840 -OEChem-03292400463D 30 35 0 0 0 0 0 0 0999 V2000 -0.7851 0.8476 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 1.0086 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -0.4848 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 -0.2244 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 -1.1472 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 1.8705 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -1.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 0.7304 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 2.0307 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 -0.0639 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 -2.5230 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -3.2217 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -1.9273 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 -2.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 3.1823 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 3.3521 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 0.6521 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 -0.3956 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 2.9084 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 2.0427 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 -3.0978 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -2.2684 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 -4.3101 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 -3.9574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 4.0658 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 4.3604 0.0004 H 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 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 11831840 > 0.6 > 1 > 30 1 -0.04 10 0.04 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.04 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.04 30 0.15 4 -0.04 5 -0.04 6 0.04 7 0.04 8 0.04 9 0.04 > 0 > 6 5 1 2 3 4 5 rings 6 1 2 6 7 19 20 rings 6 1 3 6 8 13 14 rings 6 2 4 7 9 11 12 rings 6 3 5 8 10 15 16 rings 6 4 5 9 10 17 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B48A2000000001 > 98.9493 > 31.193 > 10411042 1 18194683666358983879 10967382 1 18410856581225408837 1100329 8 18337951182092064219 11578080 2 16741942120941075924 12553582 1 18410575119049424906 13140716 1 18410574006663256794 14178342 30 18196925784877891481 14790565 3 18123775066140409640 16945 1 18410573950796994022 193761 8 18410854399329469830 19591789 44 18194971738014161643 20510252 161 17910668774589644024 20739085 24 18048628965583506025 20905425 154 18341616958354126628 2334 1 18338799021436449476 23559900 14 18270971138201402654 238 59 17104771797226445109 2748010 2 18410575063193517236 335352 9 18410856546881605598 350125 39 18122351168237444256 589210 1 18410857650635413738 7364860 26 18340768139609198950 > 411.59 4.43 4.43 0.62 0 0 0 0 0 0 0 0 0 0 > 998.724 > 186.6 > 2 5 10 $$$$