56460554 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 17 16 7 7 7 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 2 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 17 11 13 9 10 12 11 14 24 7 8 11 25 9 26 27 10 28 29 32 33 30 31 15 16 14 19 20 17 34 18 35 21 21 36 22 37 23 38 24 23 39 40 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 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 5.5128 -4.035 1.4686 -3.2866 8.2041 -1.3819 -0.6836 -0.6191 0.7868 0.8484 -2.8479 2.8578 -5.2688 -4.6734 3.4488 3.6509 4.8328 5.0348 -6.663 -5.5052 5.6259 -7.4633 -6.8941 7.0502 -1.3113 -1.1928 -0.7487 -0.6782 -1.083 1.3539 0.9273 0.8578 1.2476 2.8313 3.2265 5.6383 -7.1144 -5.0711 -8.5449 -7.5325 2.6235 -1.5552 -0.4443 0.6067 0.2013 -0.8457 -1.0109 0.1841 -1.395 -0.2116 -0.4864 -0.2944 -0.4817 0.6239 0.9321 -1.3723 1.0809 -1.2235 -0.6086 1.6368 0.003 0.4079 1.5168 0.1126 -1.8116 -1.7757 -0.0728 1.1736 0.2796 0.5846 -1.1248 -2.4087 -1.4022 1.7788 -2.3458 -2.0752 -1.4716 2.5074 0.3292 2.2976 0.59 0.8415 0.0802 -0.3493 -0.3829 0.3818 -0.9761 1.2291 -0.8049 1.3918 0.23 -0.0106 0.2954 -0.3196 0.2929 -0.4043 0.2027 -0.4948 0.4035 -0.8443 -0.191 -0.1239 -0.7401 -0.2971 0.903 -1.5751 -1.5437 0.7565 2.2185 1.9502 1.9953 -0.3912 -1.8006 0.5855 -0.6328 -0.8002 0.8832 -1.3276 -0.0508 -1.1445 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D850A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.6049 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.594 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186519929639037937 10066227 112 18413106169384319657 10299344 5 13183021817393235868 106641 1 13695595459344336581 10670039 82 18060420171108032425 10835480 77 18411418392949219219 11315181 36 18344150289590988121 11719270 70 18272084964496798486 11991303 11 17489019461414788007 12091667 2 18187367640836531171 12236239 1 16732984207131952891 12516196 113 9583517616088986551 12838862 33 17846486033939712474 13288520 33 11671778270194412147 13533116 47 16486978337267148110 13540713 4 16485262170671238666 13540713 5 16485024435741690803 13685833 64 9007062370123248268 13911987 19 17561085825975918967 13968360 50 17632579314577729854 14123256 10 17203891855251740394 14251764 18 13912324585825518034 14251764 46 17704073992636377827 14556957 393 16988577817595348673 14849402 71 16298965258593614316 14933364 13 18408323285144870765 15131766 46 17974853080217458268 15183329 4 18272933799592796721 15461852 350 18342739654521724703 15716309 27 8718822089903435641 15849732 13 18412827992842123252 18222031 100 14405185075206929578 18335252 114 18201714068265900820 18335252 98 18408891745953289907 19377110 9 15285349605330717017 20157964 124 18272934916890805414 2026 5 14834744387957328460 20281389 69 18260264144554834497 21033648 29 18337663230684382160 21150785 3 14620792712892120018 21641784 216 17560817510394765649 21792934 111 18343858928380719256 21792961 116 18273219676995492098 22224240 67 15068624898286169072 23035841 295 13254795733558275495 23522609 53 16701482146370481329 23536379 177 18260548904960058619 23559900 14 18341890813858439739 23569914 2 17614790375887077917 23569943 247 13397259416177170140 23576562 1 17702932773077543621 249057 3 17989488550497117220 255183 451 17272588122940068126 2838139 119 18411411821697177725 2916195 48 18260545628427298481 29717793 49 16917076555677712252 3004659 81 18202845453088099562 335352 9 18202569489002712228 3383291 50 12823001063601743357 34797466 226 18343306963534349239 3545911 37 18408886239103193482 3633792 109 17988932128524863330 4073 2 17895198860925533546 4325135 7 17203611475650082340 5385378 56 16153703172404879707 5758199 1 16515404070897153088 59682541 35 14779274124117949213 59755656 520 17821723970439993138 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.68 22.54 1.74 0.99 0.87 0.7 0.12 7.47 -2.96 0.59 -0.04 -0.3 -0.04 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1037.301 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.4 Conformer RMSD 7 2012.01.18 0.6 Diverse Conformer ID List 6 2012.02.08 1 99 52 93 60 32 79 9 80 61 36 28 27 18 67 10 40 87 88 98 64 59 65 26 53 101 82 103 74 44 69 6 94 107 39 50 70 68 86 19 91 5 57 81 63 97 42 47 78 30 38 51 54 17 105 31 41 95 49 34 4 90 16 43 75 83 15 62 84 55 3 48 23 13 2 100 35 25 104 96 76 37 73 72 85 7 106 71 21 89 12 24 58 20 77 33 102 92 56 8 29 66 46 14 45 11 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.18 10 0.37 11 0.2 12 0.1 13 0.04 14 0.23 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.07 22 -0.15 23 -0.15 24 0.48 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.18 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 cation 1 4 acceptor 1 5 acceptor 5 2 4 11 13 14 rings 6 12 15 16 17 18 21 rings 6 13 14 19 20 22 23 rings 6 3 6 7 8 9 10 rings 24 0 0 0 0 0 0 0 1 1