54691579 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 16 16 16 8 8 8 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 13 15 15 17 17 17 20 20 21 22 22 22 11 14 14 17 19 21 13 32 16 18 12 16 23 12 14 18 19 27 19 20 12 13 15 16 24 18 25 26 21 22 28 29 30 31 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 29 30 31 32 -2.2329 -0.2521 2.7279 -4.1325 -2.9374 2.3331 -1.9589 -1.0267 2.1166 3.2445 -2.5757 -1.8443 -3.4578 -1.15 -3.5761 -2.8014 1.2651 1.9732 2.7093 3.7069 3.5168 4.3523 -1.4091 -4.2336 1.9293 1.0141 1.7656 3.793 5.3935 3.8339 4.3413 -4.692 -1.873 -3.6649 1.6251 0.3602 3.088 -2.375 1.0055 -1.2092 -0.8931 0.4982 -0.3404 -0.1717 0.6415 -2.169 1.7865 2.0255 -3.1384 -2.1036 0.2957 1.7981 2.5623 2.2518 1.1029 2.5842 -3.9998 -2.7663 -0.8109 3.592 1.9159 1.8437 3.3433 1.1268 -1.2245 0.2268 1.5013 -2.2285 1.4979 -0.9042 1.3177 0.9735 0.9058 -0.7671 -0.5595 0.5978 -1.0673 0.0808 -0.3764 0.8937 1.0867 0.2386 0.4165 -0.8314 0.3009 -2.079 2.165 -0.7055 1.206 2.0841 1.8565 0.4788 -2.1103 -2.9526 -2.1627 -2.4429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034286FB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 34.4543 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18268706297801402340 11370993 144 13119651503893112588 11370993 70 18337939199265053568 11640471 11 17605538045883902338 12173636 292 18412267259097211401 12363563 72 10880002345576492628 12788726 201 18046620389324642451 13134695 92 17464527607825193026 13583140 156 17532651231306195243 14123250 116 18342460352471183689 14468879 13 17749098990000108229 14713325 29 17684961341784620950 14787075 74 18264762333030307879 151778 21 18193011338778556328 15342168 16 18261961756417615605 15475509 35 12245681700011828029 17980427 23 17842246226249747522 20465049 17 17983044183100988674 20567600 299 17690543209282474844 21315764 21 17900244326322283189 21860390 5 17981599369040725558 2255824 54 18265333898133970858 22749437 52 18337379522060842120 22907989 373 17904210574063951022 23558518 356 18341890732608099395 238 59 18272365382283124810 469060 322 17899710238706749315 474 4 18264203626029139355 5048184 11 18408326613676258820 6034566 193 17968671539160434309 6328613 192 18335134350458101624 84936 182 18342166739832362394 9981440 41 18265035011439009730 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 426.77 8.06 4.36 1.69 3.42 2.34 0.45 -7.37 3.42 -0.01 -0.91 0.09 -0.84 -1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 881.236 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 246.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 83 141 129 13 126 181 201 24 4 188 15 140 113 210 32 170 139 46 55 56 9 59 164 175 33 7 25 152 143 37 106 189 110 160 183 200 35 58 180 85 209 198 176 99 168 49 204 135 172 80 52 150 12 185 193 2 17 173 16 133 167 136 21 162 22 102 119 194 109 38 149 72 45 138 105 207 36 147 196 77 29 178 192 43 125 65 101 151 202 211 84 171 27 203 20 159 156 19 132 114 120 66 75 47 134 116 91 18 79 166 208 165 158 10 199 63 142 62 154 93 31 187 97 112 68 11 14 182 122 115 174 3 144 53 177 5 71 100 69 146 23 103 191 184 41 107 70 44 127 96 64 161 26 206 179 205 128 82 197 54 157 131 6 104 61 190 163 169 60 137 90 78 34 130 94 67 145 123 186 155 117 124 30 111 50 73 86 39 88 57 153 28 76 8 108 118 81 121 40 51 74 148 42 48 89 195 87 92 95 98 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.08 10 -0.57 11 -0.01 12 0.29 13 0.12 14 0.43 15 -0.14 16 0.62 17 0.29 18 0.57 19 0.44 2 -0.29 20 0.05 21 -0.11 22 0.18 23 0.37 24 0.15 27 0.37 28 0.15 3 -0.08 32 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.57 9 -0.49 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 9 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 1 8 11 12 14 rings 5 3 10 19 20 21 rings 6 7 11 12 13 15 16 rings 22 0 0 0 0 0 0 0 1 45