53335014 -OEChem-05102408243D 50 52 0 0 0 0 0 0 0999 V2000 -9.9565 -0.2295 0.3531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1365 2.5665 -0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 -1.4434 0.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7043 -2.6984 -0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0496 -0.1185 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 0.8726 1.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 0.6182 0.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 2.0331 0.8038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 1.7677 0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 0.3328 0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -0.1658 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 0.8404 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 0.4254 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 -1.5568 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -0.2108 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 0.2797 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 0.2944 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 1.2609 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -1.0508 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9799 -0.0771 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 -1.4001 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 0.9116 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2424 -0.4188 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2685 0.0388 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 -0.6033 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3664 -0.3713 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8870 -1.0137 -2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1756 -0.8975 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 2.9990 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0807 -2.9854 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 1.8739 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7434 0.2304 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 -2.2206 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 -1.7000 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -1.8913 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 1.6076 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 -1.8648 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 0.7053 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5700 1.6715 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2914 -0.6203 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4170 0.4490 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -0.7247 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7398 -1.4236 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0217 -1.2213 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 2.9230 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 2.4106 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 4.0468 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3626 -2.7564 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7305 -2.4876 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2150 -4.0635 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 53335014 > 1.4 > 1 49 11 38 47 53 15 19 16 43 37 25 24 17 30 32 52 50 36 44 31 3 5 29 26 46 51 48 28 42 18 41 21 7 27 6 40 35 34 33 10 8 23 13 12 45 39 20 54 14 22 4 9 2 > 39 1 -0.18 10 -0.55 11 -0.33 12 0.32 13 0.14 14 0.18 15 0.72 16 0.12 17 0.57 18 0.08 19 -0.15 2 -0.36 20 0.12 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 36 0.37 37 0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.42 9 -0.23 > 9 > 9 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 6 8 9 11 13 rings 6 16 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032DD3E600000001 > 95.8101 > 45.673 > 10 15 8358258155396416785 10299344 5 18131632288143408343 11135926 11 18187090520872523307 11386260 185 18040438811121732988 11524674 6 14045739348943085317 12082328 90 18334858308382606133 13540713 4 17899985120987873161 13673619 4 16128654163405307619 14068700 675 17489590073716608441 14347424 109 9007065656137467196 150020 25 17531247266678980211 15183329 4 18411415120474582355 15198563 99 17458903726134552053 15840311 113 18041283252561567605 18335252 114 18113616807028199308 20105231 36 18411983590479461147 2026 5 18199468753943055870 20554085 129 15140674804306789880 21150785 3 18411699902908264481 21267235 1 18059855087135509201 21315759 40 18060423499506602626 21521239 73 18411136918547846554 21591340 7 11025799812850881753 21779490 71 17896883355890089324 22002106 203 18194677065801709682 22956985 138 16770443344214248502 23522609 53 17843714189984290625 23559900 14 18334303089401953728 23576562 1 17604711222288931919 249057 25 18201732734172729232 3178227 256 12103845669878532867 335352 9 18334021575870926022 3633792 109 18187366506205542320 439807 62 18272932717519403126 5219985 9 17775566446905151897 5283156 175 18202565068305120626 5470011 282 18408885169999131111 5758199 1 10881402024068588033 58902169 19 18412260670633113277 6081469 158 17603866676830761438 6126387 218 11743844652009935787 > 570.87 30.55 2.3 1.41 31.56 0.13 0.39 -11.29 11.18 -7.12 0.57 1.83 0.13 -2.12 > 1209.724 > 319.7 > 2 5 10 $$$$