54728819 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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 13 13 14 16 16 17 17 18 18 19 19 20 9 29 11 12 15 12 15 23 11 15 24 9 11 12 13 14 16 17 14 21 22 18 25 19 26 20 27 20 28 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 13 9 21 14 22 10 2 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 -6.8421 1.1052 0.9961 3.6134 5.5981 4.5884 3.2983 2.1895 1.0687 -2.7499 2.0733 3.5022 -0.2541 -1.4131 4.5679 -2.9043 -3.8609 -4.1696 -5.1263 -5.2806 -0.4412 -1.4109 5.5073 3.2657 -2.0797 -3.7588 -4.2768 -5.9831 2.0129 1.3359 -2.4766 1.7049 -2.2803 1.8698 -0.1966 1.768 -0.3633 -1.0973 -0.5593 1.1167 -1.0593 -0.4997 -1.1787 1.1949 0.7842 -1.3164 1.3704 -0.7302 0.6131 0.5276 -2.2616 -0.6306 2.7827 1.4097 -2.3643 2.4163 -1.3322 -2.809 -0.0546 0.1195 -0.0779 0.0967 -0.1117 -0.0092 -0.0949 0.012 0.0527 0.0391 -0.0569 0.0381 0.0314 0.0697 -0.0747 0.3815 -0.3325 0.3524 -0.3616 -0.0191 -0.1771 0.1703 0.0064 -0.1425 0.71 -0.6038 0.6286 -0.6533 0.1312 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343187300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.6114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17905607697415391810 10595046 47 18413668015826583999 11471102 20 18409729564970084062 11578080 2 13552630412482802892 12107183 9 17764310539864492955 12236239 1 18130786767548327023 12403259 415 17822568309786510815 12788726 201 17346043269028386193 13167372 99 18269839718718349961 13167823 11 18413668006989047943 13785724 45 17763745390830956050 14251764 18 18334007320462760816 14341114 176 18409455773742600507 14528608 73 18341894112314246975 14790565 3 18191874641915106620 15196674 1 18411138034627049737 17834072 33 18342455958677441919 200 152 18202560688140144067 20157964 124 18411136901320218575 20281389 69 18187645757254330845 20612939 158 18410858728630052546 20645477 70 18342460305364024982 21267235 1 18340213998465273459 212847 35 18343299258194143744 21421861 104 17895459346755511578 21652331 79 18408322168622432261 23402539 116 18201714076950177077 23402655 69 18342737437790877343 23559900 14 18342171150922355579 245318 6 17172381127843313068 29717793 49 17775288222653850318 300161 21 18411696595419345625 3004659 81 18410013196057248642 335352 9 18410295805464637894 34797466 226 17418100961212017461 34934 24 18411978105024982390 351380 180 18410292506370396585 3545911 37 18410857672579709665 4073 2 18041284356431699899 4214541 1 18411699889965281735 4340502 62 16443060612842565720 474 4 18114746030970307013 5104073 3 18407760339592133523 542803 24 18334293167447211699 543358 83 18411421687516364850 77779 3 18411419510031320611 8272917 22 18412546479195408462 9971528 1 18040719151772948182 9981440 41 17472976684754240793 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 380.02 14.38 2.17 0.62 8.68 0.24 0 -5.97 -0.68 -1.57 0.01 0.2 0 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 811.186 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.18 10 0.03 11 0.62 12 0.62 13 -0.15 14 -0.18 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.18 21 0.15 22 0.15 23 0.37 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 4 -0.57 5 -0.57 6 -0.49 7 -0.49 8 0.03 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 anion 6 10 16 17 18 19 20 rings 6 6 7 8 11 12 15 rings 20 0 0 0 1 1 0 0 1 15