70630243 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 15 8 8 8 8 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 2 3 4 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 2 3 4 5 11 27 28 7 9 10 8 16 14 15 12 17 13 18 12 13 19 20 21 22 23 24 25 26 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 -3.5087 -2.4538 -4.9073 -3.1667 -3.5412 1.6531 3.0921 3.9312 0.843 1.0828 -1.1072 -0.537 -0.2972 3.507 5.4098 3.5044 1.2662 1.7009 -1.1255 -0.7359 3.5982 2.4823 4.1503 5.9663 5.7417 5.6763 -5.7372 -3.646 0.4051 -0.7691 -0.1878 1.5804 0.8177 -0.5509 -0.4739 0.4332 0.5295 -1.7049 -0.6977 0.4563 -1.7783 1.5591 0.3811 -1.2634 1.4349 -2.5552 1.3214 -2.6795 2.5165 1.4637 1.5907 0.2347 1.3171 -0.4362 0.3003 2.4335 0.0765 -0.2829 -0.4814 -0.9809 1.5193 0.2786 0.4733 -0.0801 0.6279 -0.259 -0.0981 0.4395 -0.4474 -0.9829 0.1975 1.0989 1.0569 -0.537 0.7237 -0.8669 -0.4598 -1.3501 -1.8693 -0.734 0.6587 0.876 -0.2941 -0.9132 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435BB6300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 3.5079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.482 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18060133263107850810 12815109 37 9151176449817869534 13583140 156 17240201040721039689 13705890 14 13542458778631454470 14252887 29 11891327622178063968 14289901 80 17167866386843045672 14415576 193 18335139769751579244 14897335 6 18342175566201476694 14911166 2 17917991702466731026 14943859 89 18412825806746123026 14993402 34 18272651263838064032 17834072 8 18342745105172592790 18186145 218 18341902848594329094 187816 3 17418095433857996402 19026448 4 16950564346131775747 200 152 10807941457409288342 20233049 118 18342734126882905584 20645476 183 18336261340548236830 20645477 56 18411698829124190360 20645477 70 17489315140222898750 21524375 3 18411981381636837758 22485316 2 11095882666049923030 231179 274 18187642479508254462 23402539 116 18335974337526071126 23402655 69 18130779011449261741 25 1 18272932700170819890 2748010 2 17700116987800838298 351380 3 8862946073877492128 366044 4 18343581858695333530 474 4 17313951951818021940 4990 188 16773802493379770612 537710 114 18342458149168843624 58051976 378 18341613698226061556 6430166 295 18409726275104152684 81539 233 18409166571830048318 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 289.07 9.45 1.54 0.94 0.8 0.25 -0.08 -3.47 0.33 0.04 0.37 -0.32 -0.26 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 577.981 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 171.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 5 3 8 4 6 2 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 1.51 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.14 15 0.14 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.35 20 0.15 27 0.5 28 0.5 3 -0.77 4 -0.77 5 -0.7 6 0.03 7 -0.18 8 -0.28 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 8 14 15 hydrophobe 4 1 3 4 5 anion 6 6 9 10 11 12 13 rings 15 0 0 0 0 0 0 0 1 1