60138208 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 8 8 8 7 7 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 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 9 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 29 30 30 30 16 9 9 10 11 12 13 14 41 15 16 17 15 19 24 29 30 25 13 31 32 14 33 34 15 35 36 37 38 39 40 18 20 21 19 22 23 26 42 27 43 25 44 28 45 26 27 28 46 47 48 49 50 51 52 53 54 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 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 52 53 54 1.1186 7.2303 5.9819 -1.6182 -3.1836 0.1219 1.5196 -5.0223 6.1074 -0.9805 -2.989 -0.8295 -1.8136 -3.8102 0.3429 1.1976 -1.1896 2.5395 2.6442 -1.7171 -1.9349 3.6839 3.914 -3.7352 4.9426 -2.9899 -3.2078 5.0584 -5.5788 -5.8023 0.0137 -0.8493 -3.4818 -2.9847 -0.4803 -1.3959 -1.345 -1.8277 -3.9456 -4.8088 -3.7241 -1.1537 -1.5274 3.5783 4.0184 -3.3564 -3.7445 6.0222 -6.5831 -4.9649 -5.6766 -6.7759 -6.0079 -5.2923 2.0454 0.6211 2.2116 -2.1221 -3.8163 0.2091 -1.5164 2.4709 1.1342 -3.1483 -2.5179 -1.8677 -3.4208 -2.7938 -1.0132 0.9548 0.7858 0.3733 -0.8263 1.0765 1.055 1.0272 -1.3693 1.9053 0.4752 1.6362 1.6147 -0.7218 2.776 2.7616 -2.8214 -4.0839 -1.7154 -3.4098 -2.7974 -1.335 -4.2271 -2.5334 -1.8683 -3.1392 -3.9309 0.8614 0.8713 1.9627 -2.3058 1.8408 1.8123 -1.1823 3.2072 3.5127 1.8713 3.1967 1.8497 3.4898 0.6939 0.4075 1.2625 -0.2664 1.4886 -0.3941 -1.2485 0.052 0.6318 0.5684 -0.6144 -1.4702 1.8233 0.6475 -1.0335 0.133 -0.2808 -0.0814 -0.7854 0.9773 -1.4288 0.3905 -1.0136 -0.0603 0.1569 1.0876 -1.3184 -0.5456 1.355 -1.1346 0.8941 0.0079 -1.1757 -1.2554 -1.9372 -2.2379 2.3982 2.469 1.2217 0.3582 2.3453 1.8819 -2.4193 0.934 -1.5564 2.0886 -2.241 -0.747 1.2755 1.8851 1.9654 -0.8827 -1.7063 -1.775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0395A2E000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 118.8161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.008 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18040721393862213683 10675989 125 17619066127841818825 10906281 52 17988934331527068892 11007060 377 18341328921095187993 12166972 35 12679162925847090289 12236239 1 17131545016916232789 12422481 6 18052574129494761707 12597179 24 18339364067766759255 12788726 201 18265602350980973299 13140716 1 18341333289055894078 13540713 4 18200610150128254206 13583140 156 16877652444428448980 14790565 3 17985552139086380041 15338160 23 18264775526620948900 15927050 60 18336543803225358003 20642791 13 18410576223341713391 21033648 144 18340761551319564068 21033648 29 18042966471598757572 21049683 118 18265872714839768795 21236236 1 18341047496956185742 22182313 1 17988380233885957870 22224240 67 18336831884404666537 23558518 356 17970636409172391585 23559900 14 18200594679977865726 244849 19 17773342087220659759 283562 15 18337383954779036039 335352 9 18131069274287659156 34797466 226 13326269504028279904 350125 39 18198343064256800164 3759504 43 18335421240470291341 404807 14 14397901639570318094 4058900 60 18049169869459110641 4073 2 18410574003259793738 4258327 124 18115040695850334284 4340502 62 18267879281075224157 4409770 3 18339635759066725055 469060 322 17240479242880189671 5104073 3 18338223943539909282 5171179 24 17558252491927774377 563151 248 17749104453029691530 59755656 520 18335137544663114253 6669772 16 18264206911774566539 7288768 16 18339925918224247101 7399639 24 17826237290221770413 9981440 41 16839618292935360857 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 569.89 13.26 4.24 1.45 14.17 3.49 -0.06 -10.93 -2.41 -6.66 -1.61 -0.89 0.3 2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1235.278 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 6 8 9 2 7 10 5 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.27 11 0.27 12 0.33 13 0.27 14 0.27 15 0.45 16 0.54 17 0.12 18 0.09 19 0.18 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 0.13 26 -0.15 27 -0.15 28 -0.15 29 0.37 3 -0.52 30 0.37 4 -0.81 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 6 -0.24 7 -0.63 8 -0.84 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 8 cation 6 17 20 21 24 26 27 rings 6 18 19 22 23 25 28 rings 6 4 5 10 11 13 14 rings 6 6 7 15 16 18 19 rings 30 0 0 0 0 0 0 0 1 5