68517254 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 17 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 18 18 19 20 20 21 21 22 22 23 19 17 6 17 18 11 12 16 9 10 45 7 8 24 9 25 26 10 27 28 29 30 31 32 13 33 34 14 35 36 15 37 38 15 39 40 41 42 17 43 44 19 20 21 22 46 23 47 23 48 49 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 41 42 43 44 45 46 47 48 49 0.8977 -0.5273 0.9763 -2.6824 2.7784 1.9509 1.3804 2.4424 2.3719 3.3944 -3.8025 -2.8181 -5.1406 -4.1241 -5.3297 -1.4081 -0.2936 1.3213 1.3151 1.6618 1.6495 1.9962 1.9901 2.8317 0.4454 1.1302 2.9539 1.6194 1.9109 3.2553 4.3229 3.6759 -3.8108 -3.6975 -1.9899 -2.7851 -5.9611 -5.1871 -4.0986 -4.2233 -5.4553 -6.2421 -1.4468 -1.2201 1.9545 1.66 1.649 2.2582 2.2495 -2.0929 1.303 0.0248 0.0683 3.8451 1.0427 2.0804 1.7247 3.2181 2.8759 -0.8544 0.7532 -0.114 1.5464 0.6541 -0.6462 0.3354 -1.332 -2.3684 -1.591 -3.6639 -2.8865 -3.9231 0.5859 2.5071 1.6084 0.9936 2.1275 3.9767 2.8493 2.4925 3.3861 -1.6544 -1.3307 1.4561 0.0342 -0.8286 0.5841 2.3614 2.0097 -0.0546 1.2586 -1.3705 -1.1949 4.2425 -0.8029 -4.4829 -3.089 -4.9319 -2.4128 -1.4696 -0.2005 -0.332 0.0509 0.1029 1.0717 -1.175 1.309 -0.856 -0.5646 0.9612 -0.5442 1.0314 0.759 -0.4013 -0.7404 0.1742 -0.7592 1.5017 -0.3651 1.896 0.9626 0.5748 0.6876 2.0293 -1.8134 -1.773 1.9511 1.8441 -0.4159 -1.7838 0.1875 -1.5471 1.1097 1.7907 -0.6743 -1.3898 0.2969 2.0196 1.5867 0.7107 -1.22 0.5269 -0.4011 2.2497 -1.0798 2.9304 1.2699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04157D8600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 59.2392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18334580152513619925 11578080 2 17459747012808185733 12160290 23 17471274627968884614 12532896 13 18050563251243696572 12549972 3 17531812321272287505 12553582 1 18049724018829493751 12788726 201 17398689903815496922 13004483 165 17543912299989312138 13140716 1 18263357148062558930 13533116 47 18409169888414758403 13681431 1 18265610975142940818 13878862 14 18264754482051851805 13955234 65 18408890624681541043 14022347 108 17621623626089060407 14178342 30 18115876380980388995 14787075 74 18042129752462485146 14955137 171 18341888568197517010 15842332 3 18059280025105417855 17868525 174 18048031874956050241 17980427 23 17915152686081875483 1813 80 18051695447224974443 18681886 176 17846779594010363046 19078846 21 17978239266191111635 20369508 70 18188773812886771763 20600515 1 17618216209241657868 20739085 24 18186799222746540836 21120745 212 17691138032942268510 21344244 78 18127681643948810449 21421861 104 18266187140584294089 21524375 3 18268991062807406012 21796203 349 17975724725843164971 2255824 54 18410294696329217222 23366157 5 18335706013987198789 23419403 2 17025679669459510486 23558518 356 17691397938197495476 23559900 14 17488751056424088567 298252 57 17559404745548112932 31174 14 18262512589999003231 3380486 145 17690798369337298414 394222 165 18342173414116757291 458136 41 18334581277673777509 474 4 18262803007224620909 5104073 3 18338808828065417273 59755656 520 18122054571097934340 633830 44 18128820922399640029 6442390 28 18120942960056363041 6786 2 18045523034118121234 7097593 13 18268707208613823315 7288768 16 17623831827384269545 7364860 26 18412827958282015222 7615 1 18059560374811025405 81228 2 17042873600413487812 84936 182 18342742944097401441 9841814 1 18265336105810419083 9981440 41 18194394713795810121 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 454.39 7.64 4.94 1.71 15.27 0.08 -0.19 -2.68 1.04 -7.91 0.92 -0.84 0.67 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 935.527 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 55 38 57 51 90 11 50 23 19 113 83 28 94 24 7 68 80 76 47 87 101 88 85 32 106 63 77 104 58 30 33 42 9 111 8 110 86 52 112 92 43 48 14 40 60 35 49 46 18 17 100 107 37 26 39 27 115 65 5 67 16 53 74 97 102 36 56 29 89 109 84 82 59 114 15 12 45 105 31 108 99 41 69 6 75 61 62 64 66 20 95 54 34 22 13 73 25 91 10 79 93 103 78 81 98 116 72 4 70 21 3 44 71 96 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.18 10 0.27 11 0.27 12 0.27 16 0.33 17 0.57 18 0.12 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.48 4 -0.81 45 0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 6 0.3 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 4 cation 1 5 cation 1 5 donor 6 18 19 20 21 22 23 rings 6 4 11 12 13 14 15 rings 6 5 6 7 8 9 10 rings 23 0 0 0 0 0 0 0 1 1