16030592 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 16 16 8 8 8 7 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 1 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 8 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 19 19 19 20 20 21 21 21 23 23 23 26 26 27 27 28 28 29 30 31 31 31 20 22 22 24 17 28 31 25 10 13 32 24 25 46 9 22 24 11 12 15 17 16 19 18 20 15 16 21 33 34 18 35 38 39 40 36 37 41 42 43 25 26 27 29 44 30 45 29 30 47 48 49 50 51 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 51 -1.4009 1.5937 -6.4113 10.1782 4.8252 -4.4675 3.9285 0.5551 1.9212 -5.8424 -6.5635 -6.5201 -3.7814 -8.5972 -7.9362 -7.892 -5.8388 -4.3779 -5.8072 -2.3101 -10.0629 0.2939 6.3497 2.579 4.9682 7.4008 6.5358 8.9133 8.6975 7.8325 11.2368 -3.9464 -8.4906 -8.4176 -3.8398 -1.9719 -2.0949 -5.0263 -6.4847 -5.3574 -10.5617 -10.534 -10.2403 7.2489 5.727 4.1817 9.4907 7.9956 11.1495 11.3112 12.1719 -0.2705 0.0472 -2.8748 0.7074 -0.4821 0.4656 -0.0601 -0.5468 -0.4979 0.5643 -0.5682 1.7768 -0.7187 0.7241 -0.4923 1.8552 -1.8532 -1.8577 3.0156 -0.6801 0.8164 -0.282 0.0408 -0.1989 -0.2013 -0.5885 0.8859 0.488 -0.3623 1.1121 0.0361 1.2811 -1.3696 2.7994 -2.7905 -1.6552 0.0528 3.2832 3.873 2.8681 -0.1386 1.563 1.095 -1.2581 1.4187 0.1402 -0.88 1.7814 -1.0517 0.3584 0.325 -0.9087 -1.3556 -0.7363 -1.0502 1.9919 0.4512 -0.1474 0.9104 1.1264 0.2068 -0.2087 0.3688 0.2974 -0.291 -0.4575 0.1206 -0.3789 -0.0956 0.8084 0.5937 -0.5538 -0.3267 0.3146 0.0266 0.8068 0.9479 -0.7594 -0.5983 0.4862 -1.2211 -0.3686 0.7438 -0.7804 0.2452 -0.2175 0.9639 1.3799 0.0889 0.8855 1.7959 -0.3562 0.0945 -1.5973 1.7893 -1.2481 -1.1103 1.0148 -2.0614 -0.4622 0.6756 -0.8596 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F49B8000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.7786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18259701212145253250 10580692 12 18411419488128949943 10666366 153 17632577158846479352 11135926 11 16225760826773257747 11315181 36 18187365446324273883 12013929 2 18341895173957224022 12082328 90 18412824694344572167 12089408 11 18187079568109649858 12144603 126 18113617880447866778 12522641 33 18260831484561607106 13885169 127 18342457032450901347 13974486 27 18059851835166266161 14118638 360 16271938064661154602 14251764 18 18186801387293376485 14251764 46 17846499236294568958 14428016 248 17822015319909929492 150020 25 17561080310805492104 15061470 23 18411698803993027908 15247644 1 12895072920572082852 15328684 2 18190168006019926737 15419008 47 17275380997515381769 15461852 350 17988920107227991479 15510794 2 17846502517765939958 1577012 14 18113894961694542355 15980000 95 17749109993728161412 16989713 51 17560229375444139375 1754911 235 18333732433844471988 195137 175 18187366531964698921 21150785 3 11527946755379972788 21772524 286 18266458702688016325 21792961 116 16988566788102890218 21895431 317 13038642708943563436 232437 2 18334013903893615211 24204213 310 18261119530158468508 249057 3 15770053956633880076 3092352 35 18259983781943401594 3178227 256 14562532881828853056 4017518 198 17489588974062803055 4073 2 18260552216934394787 44389302 135 18261098644897708706 44426699 302 12468938550050624702 44802255 64 17489866021739861039 5028188 123 18340206401501551190 5758199 1 17821445763790437322 59521660 218 16056608599148978021 59682541 35 13551192199875864854 6691757 9 18410580596261927555 67123 10 18113056042927924434 9663363 56 17275101731538542032 9953998 17 14129063612892398905 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 608.13 41 1.81 1.13 46.34 0.24 0.08 10.17 -5.67 -5.55 0.04 1.48 0.02 -2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1296.51 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 341.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 45 58 54 48 24 72 30 42 31 32 82 84 57 79 61 52 36 8 35 60 46 7 59 37 29 41 69 22 15 78 38 20 34 85 28 27 5 80 74 77 47 71 75 10 65 2 67 55 66 39 43 23 33 49 63 9 40 76 17 25 14 81 70 50 51 64 26 56 16 44 73 6 68 11 13 4 83 3 12 21 18 19 62 53 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.29 10 0.1 11 0.09 12 -0.14 13 -0.04 14 -0.14 15 -0.15 16 -0.15 17 0.47 18 -0.14 19 0.14 2 -0.08 20 0.37 21 0.14 22 0.43 23 0.09 24 0.44 25 0.54 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.4 33 0.15 34 0.15 35 0.15 4 -0.36 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 5 -0.57 6 -0.6 7 -0.49 8 -0.34 9 -0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 5 2 8 9 22 24 rings 6 10 11 12 14 15 16 rings 6 23 26 27 28 29 30 rings 6 6 10 11 13 17 18 rings 31 0 0 0 0 0 0 0 1 30