71406365 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 39 40 41 42 43 16 8 8 8 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 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 2 3 4 13 11 6 7 20 21 9 22 23 8 24 25 10 26 27 11 28 29 12 30 31 32 33 34 35 36 14 15 16 17 18 37 19 38 39 40 41 19 42 43 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 39 40 41 42 43 -2.2066 -0.8368 -2.3091 -2.2871 4.0201 2.9096 5.4287 6.5397 1.529 7.9202 0.4156 9.0275 -3.4998 -3.7757 -4.2511 -4.8028 -2.9889 -5.2783 -5.5541 3.8944 3.9198 2.9924 3.0363 5.5473 5.5354 6.4701 6.4017 1.4034 1.4309 7.9838 8.0733 0.5048 0.4666 8.9216 10.0052 9.0119 -4.0625 -5.0324 -3.2756 -1.911 -3.1823 -5.863 -6.354 -1.3104 -0.4418 -1.6675 -2.3131 0.3304 -0.7026 -0.2525 0.7628 -0.0735 0.1104 -1.0829 1.1046 -0.1564 0.8937 -0.3084 1.7918 1.086 0.5897 1.6399 1.1483 0.7712 -1.1317 -1.5248 -0.6551 -1.0983 1.5883 1.1915 0.7732 0.3424 -0.7274 -0.2982 -1.9229 -1.4685 1.5058 0.618 1.942 -1.1115 2.6148 0.3487 1.0493 2.074 0.4721 2.339 0.1992 0.0009 1.6016 -0.845 -0.0655 0.1387 0.0821 -0.1944 -0.0424 -0.1041 0.1989 -0.4151 -0.1352 0.7403 -1.3006 0.4506 1.9954 -1.5905 -0.7149 0.6548 -1.0652 1.1445 -0.5758 1.0956 -0.6086 0.5241 -1.1944 0.644 -1.0529 -0.8082 0.9015 -0.4987 1.2231 -1.4281 -0.343 0.2898 -2.0065 1.1222 2.7511 1.8168 2.4305 -2.4982 -0.9406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441931D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 16.6584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.476 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 18259984890603918708 106641 1 17530971280907870281 11089746 13 18272366482232595992 11101153 10 13326564198951563602 11315181 36 18342459270091906840 12091667 2 17846784026938715154 125118 31 18261674879174185716 12616971 3 14779554517306408702 13288520 33 9799689299075985091 13668630 136 13398629459542550060 14251764 18 18040149630598905834 14729087 3 18335136501761729092 14849402 71 12036034395013533798 15183329 4 18202001006799156018 15348495 7 15502387759199290740 15461852 350 17988643038528816134 15716309 27 8574711304422285230 167882 2 17986676965378110159 17093844 174 17749390399246470848 17780758 139 12901545737076432109 1813 80 10231464281425550627 1818759 1 11169900677754761080 18643901 69 15195273262630530413 18927931 339 11312058759683770857 19489759 90 17489869332104545456 195137 175 18335989744613394788 20281389 69 18040150708603925172 20621476 8 18114181913830338182 21150785 3 15554726681892860388 21307412 95 15265903690818510613 22288116 15 17846209003352255719 23035841 295 7853571318783415612 23198884 109 18059855051794556302 23559900 14 17489294317551092906 300161 21 18259982669979096082 328310 630 18263092153450739884 351380 3 9367341535471760084 531348 171 16271375088779369156 6328613 192 18336267933660665836 7226269 152 18113898247603018640 9953998 17 12829489250945043708 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 377.25 22.03 1.69 1.27 56.15 0.29 -0.25 -11.19 5.28 -2.08 -0.12 -2.28 -0.12 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 731.395 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 228.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 39 149 83 132 40 68 15 120 5 138 85 157 7 54 26 154 99 31 98 130 140 72 62 127 23 133 156 10 152 29 58 71 159 38 77 70 19 45 158 33 79 75 84 108 131 141 67 145 118 155 135 65 96 111 46 11 121 27 21 2 22 128 97 115 34 137 143 52 17 81 36 4 151 47 100 136 66 49 86 24 134 119 125 117 28 48 123 43 12 73 112 78 6 56 153 69 89 8 18 110 32 80 146 92 102 41 82 101 30 150 147 122 9 3 50 94 104 88 53 113 129 35 25 44 74 93 90 105 107 116 16 126 51 20 114 124 91 60 139 14 61 87 13 64 142 106 76 144 103 63 37 42 59 55 95 148 109 57 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 1.49 11 0.28 13 -0.01 14 -0.14 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.46 3 -0.65 37 0.15 38 0.15 4 -0.65 42 0.15 43 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 12 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 6 9 hydrophobe 3 7 8 10 hydrophobe 6 13 14 15 16 18 19 rings 19 0 0 0 0 0 0 0 1 1