53403973 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 16 9 9 9 9 9 9 7 7 7 7 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 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 17 17 17 19 19 20 20 21 21 22 22 23 11 16 24 24 24 25 25 25 12 13 16 14 15 34 16 18 18 14 26 27 15 28 29 30 31 32 33 18 19 20 21 35 22 36 23 25 23 24 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 2.5068 -1.4036 -3.3666 -3.1364 -3.8159 -4.9279 -5.1561 4.0854 6.6841 1.6723 0.8432 5.1625 4.2473 6.5258 5.6427 2.7858 -0.7281 0.6191 -1.7872 -0.9742 -3.0923 -2.2794 -3.3385 -2.5434 -4.2254 5.1038 5.1021 4.0834 3.5086 7.3148 6.6551 5.7436 5.7786 7.5987 -1.6097 -0.1557 -4.3561 2.3823 -3.6036 -3.2552 -3.3408 3.1269 1.6568 1.7383 0.2691 -0.7576 0.0856 2.2024 1.1812 -1.1299 0.5901 -1.638 0.7606 0.4492 0.9421 1.3449 -0.9235 0.8678 -1.4005 -0.5049 -2.8682 1.8249 2.1541 1.3599 -1.2066 -1.7727 1.2333 0.5706 -1.7251 -2.6423 -1.122 2.4173 -1.6292 -0.8768 0.6853 0.2501 1.1179 -1.0369 -0.2668 -1.4202 0.7351 0.031 -0.5538 0.015 0.659 -0.3686 -0.3875 -0.0099 -0.0267 0.1979 0.1627 0.2873 0.0156 0.1892 -0.1046 0.0688 -0.0781 0.0992 -0.261 0.1291 -1.4499 -1.4699 0.1068 -0.4148 1.0797 1.0625 -0.4425 -0.2884 -0.0153 0.3104 -0.1715 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032EE14500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.0008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18338237051659452321 10254770 206 17759229701461731826 10411042 1 17977104888309854067 105312 117 17968649420347372157 10835480 77 18342170103478232760 10906281 52 17916601842423257772 10940486 97 18334582381860350308 11036077 3 18339647729235180201 11227688 84 17257940819301853046 11405975 8 18342176704257112184 11796584 16 18411983542791221738 11809386 21 18187638158755895994 12549972 3 17916854845919092713 12555020 224 18340480089132646893 12616971 3 17022624191492027372 12643181 29 18410573943135961526 12788726 201 17844806971603398760 12916748 109 8934993785849656776 13540713 4 18198048381934057265 13583140 156 17916861460459066208 14251757 5 18410855430295960768 14347332 77 18267864067568072695 14508225 48 18122331639764688573 14790565 3 17979077085045382809 14866123 147 18411141368229320139 15042514 8 18335708308043106059 15099037 51 18341048527774879236 15183329 4 18338795615886417700 15196674 1 18411702110637486026 15230672 131 18262237691219252450 15250474 111 18261660533360983586 15352361 1 18341051921500617586 15849732 13 17749393642042036981 15927050 60 18339077086858811571 17492 89 18194119852847383250 17844677 252 18337680831602856964 19141452 34 18408605851117355148 19958102 18 18192148192518212332 20286276 3 18266182918721236056 20681677 155 18335137575012793632 21065198 57 18340204193397880152 21065201 7 18337943597480467704 21133410 171 17259845019028793782 21236236 1 18412263960657435895 21279426 13 18339646642408156726 21307412 95 18129393609423444014 21703447 108 17982714570326010218 221490 88 18267588094945270912 2215653 11 18201432550302399180 22393880 68 18408598193448876002 23559900 14 18343294886519297496 3004659 81 18335140844237143036 335352 9 18412826858749626421 340366 18 18187370930122331300 350125 39 18410295826649284899 4015057 19 17916852616947629553 4073 2 18261677060631872258 4214541 1 18410857681006230864 44062 13 18411983580828736022 5104073 3 18342174509966375496 513202 73 18115321106228887739 5283173 99 18410011010009000984 532947 4 18125724478760118583 559249 180 18409164385855036514 56616090 46 18338518521496560093 59755656 215 18269278955156412166 59755656 520 18410571761192088661 633830 44 16950567718235205240 70251023 43 17908134731274915307 7226269 152 17916869010774469225 7399639 24 17551502675485611832 9709674 26 18268705189525604376 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 454.77 13.93 3.65 0.8 16.96 2.48 0.04 -0.52 2.18 -4.81 -0.24 -0.42 0 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 970.829 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 257.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 0.18 10 -0.57 11 -0.51 12 0.37 13 0.37 14 0.27 15 0.27 16 0.46 17 0.05 18 0.46 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 1.16 25 1.16 3 -0.34 34 0.36 35 0.15 36 0.15 37 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.82 9 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 9 cation 1 9 donor 3 10 11 18 cation 3 8 10 16 cation 5 1 10 11 16 18 rings 6 17 19 20 21 22 23 rings 6 8 9 12 13 14 15 rings 25 0 0 0 0 0 0 0 1 1