7947157 -OEChem-05032420483D 51 54 0 0 0 0 0 0 0999 V2000 -5.0670 4.5282 -1.8071 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 0.1750 2.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 -2.7694 -0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 2.3558 -0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 -1.8349 0.1233 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 -2.4721 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 -0.6842 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -0.5872 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 -1.7142 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 -2.3380 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -3.6940 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 0.2357 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 0.5005 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 -2.0279 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -3.4897 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -4.1816 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 1.3866 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 -1.1326 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 1.5469 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 2.2328 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -1.5849 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -0.5425 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 2.6192 -1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 3.3051 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 3.4983 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 0.6751 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6411 -0.8198 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 1.6557 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6287 0.1607 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 1.3985 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 3.5989 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 -1.7814 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 -4.2257 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 1.2323 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 1.0390 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 0.1170 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -3.0866 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 -3.9190 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 -5.1094 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 -0.0725 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 0.8862 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1671 2.1077 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 2.7702 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 3.9899 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 0.9005 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -1.7767 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 2.5914 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5392 -0.0449 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2831 4.1084 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0205 4.2418 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0665 3.4737 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 21 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 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 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 33 1 0 0 0 0 12 17 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 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 7947157 > 0.8 > 13 90 65 45 73 20 72 86 15 62 33 97 100 3 99 16 2 78 47 63 40 80 19 85 28 41 21 4 92 50 89 66 59 75 93 36 56 84 67 48 12 43 51 104 81 6 98 35 58 74 32 77 82 9 57 23 103 71 14 38 70 64 60 61 94 25 11 31 76 26 18 102 22 55 5 10 87 29 83 54 53 69 42 49 37 46 1 96 17 30 79 91 8 24 27 68 101 52 88 95 44 7 39 34 > 45 1 -0.19 10 -0.18 11 -0.11 12 0.57 13 0.18 14 -0.1 15 -0.15 16 -0.15 17 0.09 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.47 22 0.09 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.33 6 -0.2 7 -0.24 8 -0.18 9 -0.05 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 6 7 8 9 rings 6 17 19 20 23 24 25 rings 6 22 26 27 28 29 30 rings 6 5 6 10 11 15 16 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 007943950000000D > 105.406 > 40.698 > 10369192 42 18269848527938997025 105312 117 18340770334485394983 10595046 47 18199751513410074926 10864689 126 18264491672791811716 11101153 10 18120938566536876004 11621639 148 18334866052441061529 11621639 254 18339632430778281749 12107183 9 18194114110956800018 12895837 130 18260838119768666500 13383661 66 12462414051269955877 13690498 29 17844806086513464655 13911987 19 18128817448356257201 13944108 23 17328856596152594885 14739800 52 17460029582906799313 14790565 3 17983022154509620849 14930077 153 18340193168664692423 15276724 80 18342175600598554287 15510800 12 11023525987532994060 15513586 35 17024611085680380132 16114785 44 18187370934997527931 16126227 98 18342462521809742929 16992828 155 18261108560885041933 17899979 129 17762896572697666333 19304152 47 18187094982757688698 19427546 20 18271246135228291867 20691028 202 18270966734715751312 21033648 29 18187369796625114864 21049683 271 17840305845956629779 22393880 68 18273216426401620162 23191077 185 18335409132820652411 23569914 2 17388784596971931900 255183 451 17267211858561650703 2838139 119 18044370522556794629 3388396 114 17615697670458090940 3418910 222 17685506737948013668 350125 39 18343304782281995243 354706 132 18265625449958006676 376196 1 17827920625127280579 44249763 50 18340759421126664824 484985 159 10447932772005839693 497634 4 17702958057096289099 563151 97 18335979857023997422 6058803 2 18263622035918953050 6327066 14 18264767671489560109 636775 72 18122626317846296584 6677587 24 17105615123209400157 6697151 62 17394152240671120570 6898599 12 18413670227128060735 7237137 82 18272653492847462971 > 608.1 17.61 5.69 1.4 33.36 0.79 0.16 17.75 -3.11 -7.54 -2.82 -1.88 0.6 0.8 > 1347.833 > 329 > 2 5 10 $$$$