60194073 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 17 17 18 18 19 19 19 20 20 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 31 32 32 33 33 34 34 35 36 36 36 31 21 24 63 30 36 9 14 23 15 16 21 13 22 26 9 10 11 12 37 38 15 39 40 16 41 42 13 18 14 24 43 44 45 46 47 19 20 21 48 22 25 20 51 52 49 50 27 28 53 54 55 56 29 57 58 59 60 30 61 31 32 30 62 33 34 64 35 65 35 66 67 68 69 70 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 14 5 13 24 43 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 -3.3745 5.5474 -3.4367 1.4331 -1.6017 3.3317 -1.3838 0.895 -0.1939 2.0787 1.4573 0.2586 -1.095 -2.11 2.8621 2.2885 5.108 0.8118 6.5305 5.4344 4.6853 -0.239 -1.8607 -2.4963 2.0986 -2.6977 -0.064 -3.3239 2.2884 1.2216 -4.0097 -3.9938 -5.3654 -5.3495 -6.0354 0.3002 -0.194 0.0957 2.7806 1.717 0.6618 2.1078 -3.021 3.7062 2.2435 1.6658 2.7155 4.6533 5.3781 5.1535 6.988 7.2222 -1.4839 -1.3373 -2.9842 -1.6371 2.9487 -2.7638 -3.475 -2.8362 -0.9247 3.2839 -3.6781 -3.4719 -5.8991 -5.8709 -7.0909 0.6495 -0.4532 -0.1161 -0.5786 -2.4824 1.1937 6.0061 -1.4139 -2.2568 2.2824 -0.6013 -1.5816 -0.5156 -1.1268 0.7681 0.9749 -0.0405 -1.8231 -2.4053 -2.9907 2.024 -2.7784 -1.9496 -2.5548 2.9482 -1.8811 0.1444 2.4754 2.8909 4.2893 -2.1503 3.8135 4.7063 -1.4729 -3.0789 -1.724 -3.3301 -2.6526 6.8722 -1.4607 -2.6283 0.2683 -0.222 -1.2902 -0.3616 0.1051 -1.6857 -2.627 -3.2574 -2.6514 -3.915 -0.9054 -2.1516 -3.5371 -2.2783 -1.1724 -2.8287 -0.7558 0.3823 1.7997 3.5976 2.1428 3.4158 4.945 4.1506 1.2994 -3.6186 -1.1963 -4.0539 -2.8483 7.8635 6.5601 6.9802 2.4505 -1.2164 -2.6846 0.9735 -0.9164 -0.5338 -0.4625 -0.7346 -1.34 -1.7432 0.6174 -0.539 -0.7258 -1.1377 -1.8486 0.4849 1.0214 -0.1209 1.4489 2.0516 -0.3445 -0.0917 0.4413 -2.6099 0.247 -0.4554 0.2707 0.6721 0.612 0.621 1.6801 -0.1246 1.8917 0.0869 1.0951 0.9633 -2.4325 -1.196 -1.4368 -2.7369 1.3491 1.061 -0.5486 -2.5323 -2.2621 0.1936 1.4595 1.3658 1.7692 3.078 2.0727 0.7823 1.1868 0.6268 -3.0004 -3.2469 0.2556 0.3763 -0.3013 -1.4034 0.2583 0.8905 -3.6205 -0.9104 2.6765 -0.5326 1.2599 1.2705 1.6946 -0.0441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D1900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.0702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.994 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17906731402102511264 11297750 10 18187355567577681775 11488393 25 18265605670615743684 11578080 2 18113620118727598901 12293681 160 17615375118566940429 12293681 4 18194683657293347404 12788726 201 18118714070152506054 12988421 55 17405126908577558688 13140716 1 18339647724349479620 13383661 66 12976186122293185641 13540713 4 17970325187879722695 14444916 359 17833550472749802672 15347590 135 18260823835430120706 15420108 30 17627797740139730094 15775530 1 18262225733581427453 16114785 44 17693935198364387337 17980427 26 17839749505830581973 18603816 31 14057578778465834466 19611394 137 18335129926404579298 20101258 96 18341049610232952662 21639891 77 18262232218707457909 22956985 138 18116989099458715170 244849 19 17970328508026982359 3418910 222 18335987481392086620 376196 1 17037190594388569293 4058900 60 17546748391586425953 44802255 64 10159117520214278930 469060 322 18268165175067335794 5171179 24 18336258046497867631 6086070 43 18412269441415429519 6376802 137 18187928344284992506 6697151 62 18339067281521970767 79837 15 17544766629203777010 9896288 288 17978508638140763458 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 701.04 11.28 8.03 2 0.67 16.79 -0.41 -19.58 5.55 5.31 3.48 -0.76 -0.72 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1529.888 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 384.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 38 42 52 49 21 31 28 51 55 4 11 24 37 27 53 8 3 41 50 18 30 35 22 45 33 19 47 34 43 5 16 15 17 48 39 12 9 25 10 29 7 13 40 26 23 6 14 54 2 36 46 32 20 44 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 46 1 -0.19 12 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 17 -0.1 19 -0.2 2 -0.57 20 -0.2 21 0.63 22 -0.15 23 0.41 24 0.28 25 -0.15 26 0.26 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.08 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.36 48 0.1 49 0.1 5 -0.81 50 0.1 51 0.1 52 0.1 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.05 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 5 7 12 13 18 22 rings 6 18 22 25 27 29 30 rings 6 28 31 32 33 34 35 rings 6 5 8 9 12 13 14 rings 6 6 8 10 11 15 16 rings 36 1 1 0 0 0 0 0 1 1