135740 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 10 10 11 12 12 12 13 13 13 14 14 14 6 13 9 14 10 24 25 5 6 7 10 15 16 11 9 17 9 11 12 18 19 20 21 22 23 26 27 28 29 30 31 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 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 23 24 25 26 27 28 29 30 31 1.699 -2.7271 4.0754 0.7558 2.1072 0.6108 -0.369 -1.784 -1.6388 2.7456 -0.6592 -3.1357 1.5099 -3.1898 2.0277 2.7636 -0.263 2.1162 2.8229 -0.8209 -3.1285 -3.8677 -3.4722 4.4914 4.6807 1.0732 0.9201 2.5014 -2.4201 -4.0886 -3.4348 -1.8607 1.4111 1.9726 0.3077 0.8941 -1.0448 1.1281 -0.7563 0.5961 1.4257 -1.5769 -1.3423 -3.2573 2.1031 1.7072 0.15 2.1834 2.2096 0.6232 -2.6212 -2.4318 -0.957 -1.1095 2.2621 1.2438 -3.3716 -3.76 -3.72 2.7997 2.6643 1.3862 0.0368 0.3824 -0.3697 0.43 0.6737 0.1207 0.5158 -0.0171 0.2923 -0.6168 -0.1028 -0.2596 -0.2859 -0.7998 1.4081 1.1435 0.7555 -1.0532 -1.3598 -0.3484 -0.1452 0.458 -1.2746 -1.2539 0.0062 -1.283 0.4871 -0.3018 -1.145 -0.5321 -1.5882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002123C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.9026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18341327791070091311 11206711 2 18269827778424215965 11680986 33 18198052578143349098 12173636 292 18194118753483689276 13380535 21 18412551985490713705 13380535 76 18409160013229870891 14614273 12 18335698381761872149 14648413 74 18265053535442844715 15042514 8 17833270096930947810 15219459 52 18125437510366761563 15490181 7 17986374788547385434 16945 1 18197205052494450299 18186145 218 18200609076328381332 193761 8 18340204098781875627 20510252 161 18128260184269837168 20511035 2 17985810567347168791 20645476 183 17826226582466971518 20645477 56 18053107504266497776 20671657 1 18194689172015732484 21501502 16 18412258407280416499 21524375 3 18188769582232949152 2334 1 18412822482462554387 23366157 5 18114464461910978570 23402539 116 18054223508124942382 23419403 2 16473127612802164738 23526113 38 17702401722051353552 23526114 1 18412546487737519342 23552423 10 18338797818972616491 23559900 14 17983292634818861838 2748010 2 18340768152626158059 305870 269 18407760343928992662 3071541 12 18195251022684236368 3071541 158 18048599213996172166 43471831 8 18410290358749982042 53812653 8 18265611168305601954 57177213 63 18408886277826509874 7364860 26 18269557148192441746 81228 2 17117468317422168082 9999458 23 17900829249760257701 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 271.39 5.27 3.05 0.78 0.72 1.71 0.02 -3.33 1.1 1.07 0.58 0.01 -0.2 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 549.5 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 161 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 18 6 14 12 17 11 13 10 2 8 9 15 1 4 5 16 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.27 11 -0.15 12 0.14 13 0.28 14 0.28 17 0.15 2 -0.36 20 0.15 24 0.36 25 0.36 3 -0.99 4 -0.14 5 0.14 6 0.08 7 -0.15 8 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 6 4 6 7 8 9 11 rings 14 0 0 0 0 0 0 0 1 1