65276857 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 16 9 9 7 7 7 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 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 12 12 12 13 13 14 15 15 16 16 17 17 5 11 14 18 10 11 10 11 12 26 8 9 10 19 9 20 21 22 23 13 24 25 14 15 16 17 27 18 28 18 29 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 2.3982 -0.7431 -4.5295 1.7034 3.4742 0.1131 3.6621 2.9441 4.0631 2.9276 1.2936 -0.8558 -1.8298 -1.7207 -2.8511 -2.6326 -3.7629 -3.6537 4.3341 1.9375 3.1313 5.0019 3.8032 -1.3993 -0.3589 -0.1104 -2.9468 -2.5476 -4.558 2.1777 -1.0797 -1.7682 0.4153 0.9115 2.2058 -1.1734 -2.4865 -2.1602 0.1094 1.5461 1.7236 0.796 -0.5805 1.3062 -1.4466 0.44 -0.9364 -1.0498 -2.5031 -3.2302 -2.685 -1.9656 2.5818 1.2568 3.0704 2.3766 -2.5181 0.8368 -1.173 1.5572 -1.1958 0.5097 -0.9741 0.2729 0.3673 0.2555 -0.6896 -0.0605 -0.0215 1.2334 0.5896 0.7881 -0.2119 0.185 -0.8154 -0.6168 1.2093 -0.1447 1.0207 -0.5589 -1.7231 1.6486 2.093 -0.2128 -0.3743 0.3395 -1.4397 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E40BB900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 29.3263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18271524213312561119 10764073 3 17538607286020308945 10968037 57 17916312636347224054 116883 192 18191023409318768492 12173636 292 11458721524590736481 12553582 1 18044392530238368250 12788726 201 17845675663188618777 12824470 246 17917715755350268499 14251757 17 17825085039935582487 14289901 80 14548739512357894096 14576447 43 18341333387549569468 17492 89 18411982463947991215 18186145 218 17385442120156033905 19862831 5 18187363199112106547 200 152 18342737433485197996 20281475 54 18342460348102603769 20291156 8 18342738498684638174 20626108 58 16915927651656851389 20645477 70 18260268593961436282 21069387 34 18411141311797944468 21503847 285 8574440845873229964 21634736 98 18336554837185465926 22646028 28 18343303639182182718 23559900 14 18412535523029326560 238 59 18118405274550923002 26353 1 17387147390140624956 2637199 183 9367057909254335552 27216 239 9006765506437036805 2748010 2 17110454536848146248 3004659 81 18335697221946492430 4280585 95 18189619333460897254 463206 1 18199742712410142991 5161694 15 17603584118841641197 5262128 65 18338529555520724810 57003041 12 10375570604245619892 633830 44 17603864499187467945 9709674 26 18334017219750571762 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.79 8.37 2.76 1.15 0.5 0.15 0.03 4.61 -2.95 -1.64 -0.31 0.31 -0.08 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 724.092 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 197.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 64 122 4 114 101 105 124 85 116 87 20 129 25 119 8 83 51 94 56 57 36 55 121 106 74 48 95 89 3 21 126 29 78 40 72 22 47 45 109 59 39 123 2 113 33 118 110 71 5 38 104 52 18 125 128 27 53 44 23 115 98 75 91 117 41 19 77 26 102 15 73 9 120 11 81 88 76 46 127 28 82 70 84 97 32 10 96 17 111 90 67 35 112 99 16 61 50 79 7 60 107 103 80 37 49 58 62 86 30 24 42 93 68 12 66 69 92 54 43 14 6 108 34 63 31 65 100 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 0.18 10 0.43 11 0.46 12 0.51 13 -0.14 14 0.19 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 0.1 2 -0.19 20 0.1 21 0.1 22 0.1 23 0.1 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.19 4 -0.57 5 -0.51 6 -0.85 7 -0.01 8 -0.2 9 -0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 6 donor 3 4 5 10 cation 3 4 6 11 cation 5 1 4 5 10 11 rings 6 13 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 3