65916 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 8 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 7 7 8 8 8 9 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 11 20 10 13 6 9 11 13 15 28 7 12 10 14 9 10 13 21 22 23 17 24 18 25 16 26 27 19 29 30 18 31 32 33 34 35 36 37 38 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3.1572 -1.4551 -2.3446 1.6123 -3.0075 1.9259 0.8838 -0.7723 0.2891 -0.5296 2.7019 3.241 -2.1043 1.1491 -4.3851 -5.2699 3.5057 2.4623 -5.2759 4.216 0.179 2.3261 3.5286 4.1042 0.347 -4.6986 -4.4513 -2.7075 -6.2957 -4.9407 4.5319 2.6722 -5.5831 -4.2891 -5.9802 4.5192 5.0764 3.8826 2.3656 -1.7142 2.1446 0.9163 0.4432 -0.4536 -1.39 0.5231 1.3181 -0.9293 1.8687 -0.9518 1.1289 -2.7564 0.8489 0.1937 -2.3155 -3.2152 -1.3258 3.3006 2.3909 2.7221 1.4677 -0.3049 -3.4742 0.5586 1.939 -0.3771 0.5602 0.487 -2.6719 -4.2729 -1.6555 -1.7463 -1.7441 3.648 2.8265 4.1628 -0.6955 -0.1918 0.7984 0.3603 -0.6507 0.1988 0.0057 0.1517 0.3276 -0.0263 0.5594 0.2193 0.1443 -0.1586 -0.8144 0.2408 0.0554 -0.133 0.1457 -0.5372 0.4533 1.1408 1.1563 0.3397 -0.3073 -1.8224 -0.7333 -1.1686 0.1187 1.2448 0.0705 -0.2612 -0.8519 0.3605 0.872 -1.5285 -0.0552 0.0484 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001017C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.3886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906170655425776810 10967382 1 18412540994658860146 11680986 33 18408046225368381219 11806522 49 18338796693828243963 12403259 226 18190454957026775349 12730499 353 18337399347545471569 12788726 201 17417824928460232601 13009979 54 17629487393364197466 13140716 1 18339631343465590658 138480 1 18266740186633053404 14787075 74 18337104696215738675 14790565 3 17833559272625822849 15196674 1 18125437514556519674 15502722 9 18409731759302785477 16945 1 18339366240993687930 17134986 127 18263648527682565500 18785283 64 18334010605790969308 20645477 70 18335135384510881121 21267235 1 18198627631467876966 221490 88 18409731729660124515 2255824 54 18411699842541247966 2334 1 18267582588638844338 23366157 5 18260551074150372264 23402539 116 17837480861335022334 23558518 356 18267310833168110057 23559900 14 18339633435082807227 23566358 27 18413105065298481567 2748010 2 18338520858338628906 3071541 37 18410293635741314020 312423 11 18130235856541353705 350125 39 18410575110939395352 474 4 18408600375028712912 5104073 3 17984131565741680306 5312544 6 18410856598315646317 6025842 7 18410571799092433429 633830 44 18187633675347543549 7364860 26 18412822465498807072 9709674 26 18408605834106440475 9981440 41 18120366816585699936 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.02 9.24 3.67 0.75 11.37 0.03 0.02 1.57 0.68 -5.34 0.36 0.09 0.21 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 805.236 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 216 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 18 21 16 22 11 15 9 19 10 23 14 20 17 4 12 13 5 7 3 24 2 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.56 10 0.47 11 0.65 12 -0.15 13 0.62 14 -0.15 15 0.3 17 -0.15 18 -0.15 2 -0.57 20 0.28 21 0.15 24 0.15 25 0.15 28 0.37 3 -0.57 31 0.15 32 0.15 4 -0.57 5 -0.73 6 0.1 7 0.09 8 0.03 9 -0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 4 6 7 8 9 10 rings 6 6 7 12 14 17 18 rings 20 0 0 0 0 0 0 0 1 2