64962685 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 16 10 11 9 10 13 6 11 26 7 10 21 8 22 23 14 15 24 11 12 25 27 28 29 16 17 30 31 32 33 34 35 18 19 36 20 37 20 38 39 1 2 2 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 2 1 1 1 1 2 1 1 6 5 7 10 21 3 1 9 4 11 12 25 3 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 -1.2942 0.6087 0.5757 -0.5647 1.6458 1.8949 2.9782 3.6048 -0.4284 0.588 0.6133 -0.1101 -1.8871 4.2651 4.6332 -2.3166 -2.7389 -3.5979 -4.0202 -4.4498 2.2008 3.7792 2.5689 2.8447 -1.3758 2.3882 0.6965 0.1956 -0.9775 4.8317 3.5256 4.9591 4.169 5.0613 5.4548 -2.4322 -3.9479 -4.6818 -5.4469 1.4138 1.568 -3.5118 -0.4443 -1.5011 -0.3882 0.5213 1.4573 -1.9102 0.3702 -2.3871 -2.3845 0.1401 0.6902 2.3712 1.0001 -0.1709 1.5492 0.3783 1.2384 -0.828 -0.0906 1.117 2.1126 -2.3614 -1.7989 -1.8114 -3.4367 -2.3071 1.3705 0.1975 -0.069 2.9588 3.074 1.7929 -0.8153 2.2216 0.1409 1.667 -2.1713 0.4493 -1.231 0.1507 -0.9473 -0.0555 -0.6225 0.425 0.2634 0.1598 -0.7348 1.6781 0.169 1.5716 -0.2455 -0.8415 1.2289 -0.7923 1.2783 0.2677 0.8954 -1.0598 -1.4498 0.86 -0.0612 -1.5734 2.1435 1.6732 2.3372 2.2172 2.209 1.1956 -1.0447 0.4773 -0.682 2.0434 -1.5715 2.1063 0.3069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF407D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.0452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10692045 39 17845637167998066490 10871710 139 17035870252437231196 11132069 177 18261117382847366189 11543360 7 14620793829525867704 121448 382 17844222203010164150 12403814 3 17750226066295596716 12670546 56 17168131365003652008 12788726 201 17835787969989875082 12892183 10 16660355983232819240 13140716 1 18413390917137198658 13583140 156 17168685519096172332 14178342 30 17458919132772481241 14787075 74 18341333404940493633 15219456 202 18261680255602132989 15309172 13 18412543232015184913 15342168 16 18413112783344149621 15375358 24 18040713620140290541 16945 1 18127702530032047519 18186145 218 18201727236471645356 19784866 34 18131628980422706064 204376 136 18341895216184151864 20600515 1 16805615780377889237 20645477 70 18196083344828947895 21524375 3 18336817680114044178 21731228 192 18335980951844408474 22079108 93 17917151705790241401 22182313 1 18126873653121131430 23402539 116 17749664194927151099 23419403 2 17196909990765039655 23557571 272 17531824428542086245 23559900 14 17314521326488681903 25 1 18272089391916412576 2748010 2 18269859621301484870 314173 85 11314299542964506944 350125 39 18053668259069208969 4340502 62 18342462534757538947 458136 41 18342748385804881150 474 4 18273216387050543344 5104073 3 18189062997603865433 621550 34 18335426716717253941 633830 44 17774455905194548269 7097593 13 17313375777718091160 7364860 26 18126284142857615478 77492 1 16844441627598100543 81228 2 17686881126907590690 81539 233 18410854326309621175 8272917 22 18057613075125153261 84936 31 18199189490509596487 90316 7 16443344243714063061 9862522 239 18262501684997956364 9925002 15 17687756351290925727 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 391.76 7.74 2.89 1.55 1.98 2.21 0.17 -6.72 -2.46 1.16 0.83 -0.24 0.21 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 807.561 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 224.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 18 41 59 52 13 26 51 45 43 44 2 61 19 39 27 53 29 4 55 38 46 36 6 3 49 58 70 42 47 24 14 71 21 62 16 64 8 65 54 32 15 57 33 31 20 67 25 28 35 72 5 50 68 17 11 40 30 37 74 73 7 9 56 12 66 63 10 23 48 34 60 69 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.18 10 0.57 11 0.57 13 0.12 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 26 0.37 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 5 -0.73 6 0.36 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 5 donor 3 8 14 15 hydrophobe 6 13 16 17 18 19 20 rings 6 4 5 6 9 10 11 rings 20 2 0 2 0 0 0 0 1 6