57111572 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 8 8 11 26 12 36 37 5 7 8 20 6 21 22 9 10 23 24 25 13 27 14 28 12 15 17 16 29 16 30 18 31 32 19 33 19 34 35 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 4 5 7 8 20 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 -0.7089 -0.6198 -1.3272 1.2978 2.325 2.5489 1.5192 -0.1323 3.5385 1.766 -1.8898 -2.2356 3.7453 1.9727 -2.802 2.9623 -3.4937 -4.0603 -4.4062 1.4276 2.0227 3.2939 0.7595 2.5019 1.4632 -0.0015 4.1532 0.997 4.5153 1.3636 -2.6181 3.123 -3.7765 -4.7721 -5.3859 -1.6023 -0.3977 -2.6924 -0.6315 1.9448 -2.1076 -1.5779 -0.0866 -3.6033 -1.8675 0.4281 0.7761 -0.0691 1.1915 1.8059 2.1537 -0.7956 2.6687 1.7254 -0.2617 0.9989 -1.6039 -1.8447 -2.0722 -4.0059 -3.7847 -4.1709 -0.0646 -0.2336 0.3892 2.207 2.8254 -1.7764 3.7414 2.7065 -0.8265 1.4145 2.8587 1.6095 0.6409 -0.4756 -1.4704 -0.5646 0.455 0.3785 -0.8007 -0.0627 -0.459 1.1454 -0.2066 -0.6934 -0.5294 1.075 0.5586 0.2375 -0.4152 0.8368 0.3499 -1.5314 1.4768 0.301 -1.4796 -1.2486 0.1348 -1.0465 -1.0634 1.8086 -1.182 1.6728 0.9715 0.1826 -0.7882 1.432 0.5665 -1.8067 -1.6735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0367741400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18268723859912223840 10366900 7 18188778236586840655 10498660 4 18119517984380779389 10608611 8 18263361391664223117 10871710 139 17398960860395739524 12173636 292 18124873709936001820 12403259 226 17972880255033841799 12633257 1 18190174594768309185 128993 33 18339633559584338408 13140716 1 18339915026171380106 14026960 21 18408041818721099941 14386348 128 18339635737032530784 151778 21 18410862074473230504 17134986 127 18341049709312567062 18186145 218 18060419148530788400 18219364 16 18341626952590121778 19930381 70 18341609347899464201 21041028 32 17910675358758736094 21524375 3 18338790217091603058 23419403 2 17614335126543256842 23559900 14 18119806911632507791 238 59 18050250787693025341 25 1 18342176665644201426 2637199 183 18410583915590749108 31174 14 18338518513181042279 3524813 1 18335423426450383012 44154327 71 18260833738590671364 458136 41 18341062868712729299 474 4 18342175544642029979 49207404 50 18335427880505535835 6442390 28 18268435817856722846 7097593 13 17751333137266449930 7364860 26 18268995293181536998 7808743 9 17976541929581706356 81228 2 17475496752524975522 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 375.18 7.44 3.55 1.05 4.38 2.01 -0.02 -4.28 0.47 -2.55 -0.46 0.03 -0.23 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 792.164 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 209.3 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 10 34 89 86 116 93 95 36 40 84 111 108 62 33 118 31 67 78 46 122 55 21 87 115 18 91 32 58 49 3 97 120 13 82 24 114 42 4 41 81 112 65 117 23 27 6 110 79 104 20 26 70 12 92 107 54 64 72 14 90 30 119 38 66 77 25 59 17 2 50 28 37 76 11 71 63 73 105 48 121 83 19 109 5 94 61 39 8 22 68 102 16 98 15 96 9 60 56 74 99 7 106 85 47 43 53 101 44 51 100 80 69 103 75 113 45 52 88 29 57 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 -0.15 11 0.12 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 0.06 5 0.14 6 -0.14 8 0.57 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 7 hydrophobe 6 11 12 15 17 18 19 rings 6 6 9 10 13 14 16 rings 19 1 0 1 0 0 0 0 1 3