54691408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 10 11 12 12 14 14 14 6 13 10 14 9 19 13 6 7 9 8 11 15 10 16 12 11 17 13 18 20 21 22 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 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 -0.9292 3.6277 -2.2853 -3.1045 -0.4388 -0.0065 0.5448 1.3456 -1.8851 2.3046 1.9049 -2.7435 -2.299 3.9644 0.2695 1.5822 2.6485 -3.8154 -3.2579 5.0572 3.6157 3.6101 -1.5377 -0.1281 2.4222 -2.2458 0.8598 -0.4694 1.8572 -0.8182 1.105 0.188 1.5228 0.0808 -1.3218 -1.5149 2.9091 -1.8765 2.3156 0.2513 2.4429 -1.5823 -2.0005 -2.0273 -0.0165 0.0075 -0.0191 0.0266 -0.0053 -0.0145 0.02 -0.0127 -0.0107 0.0042 0.0226 0.0023 0.0077 -0.0122 0.0345 -0.0216 0.0392 0.0051 -0.0186 -0.0098 -0.93 0.8886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342865000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18413384341531420128 10967382 1 18050567335324987207 11132069 177 18338510842479994112 11769659 78 18411134774915833030 12032990 46 18411985767030419110 13380535 76 18197776605314727909 14325111 11 18410855443354708356 14965852 173 18411419501045519840 15442244 35 18410012109372506976 16945 1 18410573963813959589 17804303 29 18341619195953057172 193761 8 18338799025768846725 19973954 147 18410574032428038749 20588541 1 18197779886564318380 20645477 70 18192986247949001535 20871998 184 18202002139874132295 21267235 1 18410020905418407186 21501502 16 18338805609958778420 21501925 9 18339069510308842802 2334 1 18338797943457933812 23402539 116 18271515404509016037 23463225 33 18409450267536465822 23552423 10 18188772880361553052 23559900 14 18198339556006965110 2748010 2 18339354266239933220 528886 8 18267016155029420912 54173680 148 18410576154109942162 5493415 88 18412822516648096048 7364860 26 18125159583334172504 8809292 202 18334580161077330155 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 5.56 2.31 0.59 3.03 0.19 0 -2.32 0.01 -1.14 0.01 0.02 0.01 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.255 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.7 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.23 10 0.08 11 -0.15 12 -0.14 13 0.71 14 0.28 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.36 3 -0.53 4 -0.57 5 0.03 6 0.08 7 -0.15 8 -0.15 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 9 12 13 rings 6 5 6 7 8 10 11 rings 14 0 0 0 0 0 0 0 1 3