53335014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 12 12 13 14 14 14 16 16 18 19 19 20 20 21 22 22 23 24 24 25 25 26 27 27 28 29 29 29 30 30 30 26 18 29 15 21 30 17 8 11 12 15 16 36 9 13 17 20 38 13 14 17 31 32 15 33 34 35 18 19 22 21 37 24 25 23 23 39 40 26 41 27 42 28 28 43 44 45 46 47 48 49 50 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 -9.9565 5.1365 2.2629 6.7043 -3.0496 -1.1846 3.2232 -0.5924 0.6854 -4.8811 -0.3054 -2.651 0.8776 -0.6729 2.1445 4.5792 -3.5215 5.5089 4.9809 -5.9799 6.3126 6.8406 7.2424 -7.2685 -5.7891 -8.3664 -6.887 -8.1756 4.7018 8.0807 -2.9334 -2.7434 -0.3806 -1.7445 -0.1578 3.0111 4.3186 -5.1027 7.57 8.2914 -7.417 -4.8246 -6.7398 -9.0217 5.5195 3.8441 4.3984 8.3626 8.7305 8.215 -0.2295 2.5665 -1.4434 -2.6984 -0.1185 0.8726 0.6182 2.0331 1.7677 0.3328 -0.1658 0.8404 0.4254 -1.5568 -0.2108 0.2797 0.2944 1.2609 -1.0508 -0.0771 -1.4001 0.9116 -0.4188 0.0388 -0.6033 -0.3713 -1.0137 -0.8975 2.999 -2.9854 1.8739 0.2304 -2.2206 -1.7 -1.8913 1.6076 -1.8648 0.7053 1.6715 -0.6203 0.449 -0.7247 -1.4236 -1.2213 2.923 2.4106 4.0468 -2.7564 -2.4876 -4.0635 0.3531 -0.5333 0.7405 -0.0574 -0.7046 1.1285 0.1629 0.8038 0.5551 0.7011 1.0963 1.4707 0.7298 1.4069 0.5442 -0.068 0.3498 -0.4125 0.0513 -0.0549 -0.1739 -0.6375 -0.5179 0.4665 -1.3326 -0.2899 -2.0889 -1.5677 -1.8206 -0.3011 1.6982 2.3742 0.5865 1.5667 2.3135 0.0498 0.3081 1.6221 -0.9051 -0.7061 1.4632 -1.805 -3.0839 -2.1684 -2.5444 -2.1615 -1.7453 -1.3344 0.4267 -0.1646 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032DD3E600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.8101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.87 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.724 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.7 Conformer RMSD 7 2011.06.29 1.4 Diverse Conformer ID List 6 2012.02.08 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 6