43518578 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 17 17 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 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 16 16 17 18 18 19 15 17 5 6 8 11 20 9 10 13 26 27 9 12 10 13 15 16 14 21 14 22 17 18 23 19 19 24 25 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 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 -2.8371 -5.6706 3.4797 -0.5117 2.1158 4.1878 4.6961 0.7728 1.9555 3.2725 -1.7847 0.9726 3.4498 2.2551 -2.9489 -1.8589 -4.1873 -3.0972 -4.2614 -0.5118 0.1199 2.3038 -0.9736 -3.1556 -5.2178 4.7898 5.5274 -2.0441 -0.6717 -2.1475 -0.6065 -1.9788 -1.0152 1.8176 -0.0549 -0.7361 -0.1236 -0.0418 1.2561 1.1901 1.8526 -0.6086 1.1105 -0.0232 1.6961 1.129 -1.6157 1.8583 2.8739 1.5625 2.5901 1.5982 2.5723 1.2981 -1.3187 -0.6935 0.8019 -0.0751 0.635 0.4374 -0.5678 -0.1787 0.1634 0.0378 0.1712 -0.6478 -0.434 -0.7701 -0.3476 0.9539 -0.0837 1.2175 0.699 0.0495 -0.9596 -1.148 1.3926 1.8314 0.9161 -1.236 -0.315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02980A7200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18343016684122601427 10616163 171 18272373121962320831 10912923 1 18343023276870936385 11471102 20 18186802487184916420 11578080 2 18124843890010597609 12107183 9 17835242242458938289 12236239 1 18342176661043252981 12553582 1 17971184825431718090 12670546 56 18343017791849844753 12788726 201 17917719011146540441 13167823 11 18412545401147736119 13533116 47 18411134736488071835 13583140 156 18187373185465068073 13631057 29 18051413164878769383 13760787 19 18342177799204383303 14386348 63 16225768514669271233 14739800 52 17917416675614374752 15196674 1 18409168788106831061 15375358 24 16443346494086696585 15442244 35 18265335010535450392 15669948 3 17988641926095505735 17349148 13 18060414703687828661 17492 89 18413393120482022711 17834072 33 18411136952337534783 1813 80 18044665200521942974 18186145 218 17240202122968343682 19050596 39 18412825780686052067 200 152 18411978079318319813 20279233 1 16225767428021530953 20511986 3 18340189852195987193 20612939 158 18186805781604057308 20645477 70 18040991826150932114 20715895 44 17836648527075854633 21065198 48 18412547587275514425 21267235 1 18411708664008766311 2255824 54 18260836998945368550 22646028 1 18413387627159945201 23048698 100 18334858311801789305 23402539 116 17917701389053960981 23402655 69 18410575106148679532 23557571 272 16486706817697373545 23559900 14 17273425967098794750 23598291 2 18339082592510226951 29717793 49 18201155468934418055 312423 11 18339655468238603251 34797466 226 16845298301696359104 3545911 37 18334297616853956365 4409770 3 15745303545623229399 474 4 18115030830484203244 5104073 3 18410578370619172345 573450 72 18202280269524830953 602551 16 16343411912313314399 603831 33 18270958054644172983 67856867 119 18340760546128502176 77492 1 18342176665327670767 9709674 26 18342465802917083831 9981440 41 17544751687065873944 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.96 10.57 2.14 1.03 2.78 0.33 -0.01 -0.01 -0.7 -0.73 0.05 0.24 -0.01 -2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 789.876 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 26 15 12 5 19 13 14 6 17 20 7 25 2 18 11 16 9 22 4 3 21 24 23 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.29 11 0.1 12 -0.15 13 0.1 14 -0.15 15 0.18 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 3 0.24 4 -0.6 5 -0.41 6 -0.41 7 -0.9 8 0.1 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 5 3 5 6 9 10 rings 6 11 15 16 17 18 19 rings 6 8 9 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 6