54737218 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 8 8 7 7 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 2 3 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 17 19 21 22 23 24 18 21 20 20 20 22 37 23 14 18 19 23 35 10 11 17 25 12 26 27 13 28 29 14 15 14 30 31 16 20 18 19 32 33 34 21 22 24 24 36 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 9 10 11 17 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 1.5978 0.6342 -1.2554 -1.2316 4.6485 4.3508 -1.0448 2.3891 -4.5579 -3.2623 -4.6189 -2.0392 -3.4548 -2.1164 -0.7703 0.3735 -5.7784 0.1514 1.7746 -0.6601 2.556 3.9732 3.7705 4.5704 -4.5572 -3.1713 -3.352 -4.5802 -5.5639 -3.4259 -3.6216 -6.7006 -5.7345 -5.843 1.8894 5.6506 5.6019 -2.6029 2.4137 2.5565 2.5929 -2.3505 2.4041 -2.3161 1.1916 0.0495 0.784 -1.2945 -0.0943 -2.1832 -1.4888 0.4959 -0.326 0.9069 -1.6969 -0.0547 1.9915 -1.1925 -1.1547 1.3199 0.0485 -0.1422 1.6271 1.1877 -1.1321 -1.8079 -3.0728 -2.5272 0.3984 1.8632 1.1176 2.0553 0.1478 -2.1566 0.017 -0.0397 -1.1061 1.0622 0.0109 -0.0135 0.0148 -0.003 0.3482 -0.0256 -0.3829 0.019 0.0484 0.007 0.008 0.0094 0.0214 0.0134 0.0045 -0.0186 0.0085 0.0056 -0.0068 -0.0022 1.4301 0.6653 -1.0425 -1.4681 -0.1695 -0.5919 1.0768 0.3217 0.5531 -1.0515 0.0117 -0.0049 0.008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343394200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762056540875713978 10498660 4 18410295826074200414 10906281 52 18336846254441624675 10967382 1 18410575097558556298 1100329 8 18410857676684909523 11112241 14 16698624644135335608 11578080 2 17130407198437857282 12236239 1 17988924466609084471 12403259 226 18264765468218653900 12403260 363 18338794516580453402 12788726 201 17846511304625852185 13132413 78 18339926025619418333 13140716 1 18410012160596071394 13583140 156 14620784982009399455 13862211 1 18410851036512859147 14223421 5 18337670798232069598 14787075 74 18337106868978631931 14790565 3 18338803411136125821 15042514 8 17616808834939002946 15196674 1 18410856589979114091 15536298 74 18341613737091964886 1601671 61 18410855503325982017 16945 1 17041479410699796458 17492 89 18410292480569886322 1813 80 17167861984564949005 19591789 44 18410854343531811754 200 152 18131066043765772911 20510252 161 18413106147756385730 20642791 178 17971484141480815789 20715895 44 18117548544866704853 21029758 11 18341609369379081355 21267235 1 18410864243489815091 21279426 13 18410009901706504711 21304253 335 18335989748022008981 21421861 104 18042115466757408210 21792934 111 18339632357262372017 221490 88 18119534477482957547 2334 1 18266741479086179434 23402539 116 18342731901857867599 23559900 14 18412823569358383506 2748010 2 18266741457600748006 2871803 45 18335419032683170558 3004659 81 18333731312757962638 335352 9 18410856516780093135 34797466 226 16128097870303249121 34934 24 18411696629568249839 350125 39 18410293597566415848 3680242 22 18334854970243640426 474 4 17677055771344047796 5104073 3 18409730685571726187 59755656 215 18267027163226058998 9709674 26 18340774728094968574 9981440 41 17185026718590653225 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.24 10 3.08 0.67 2.32 0.42 0 -0.14 0.01 -0.94 0.02 0.16 0.13 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1009.474 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.14 12 -0.14 13 0.14 14 0.17 15 -0.14 18 0.3 19 0.06 2 -0.34 20 1.16 21 -0.01 22 0.12 23 0.62 24 -0.14 3 -0.34 35 0.37 36 0.15 37 0.45 4 -0.34 5 -0.53 6 -0.57 7 -0.57 8 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 16 18 19 21 rings 6 7 12 14 15 16 18 rings 6 8 19 21 22 23 24 rings 6 9 10 11 12 13 14 rings 24 1 0 1 0 0 0 0 1 44