441697 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 33 8 8 8 8 8 8 8 6 6 6 6 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 14 15 15 16 18 18 19 19 20 21 21 9 10 13 28 14 29 16 30 17 31 20 32 22 33 9 12 14 15 11 13 18 19 13 23 16 17 24 17 20 25 21 26 22 22 27 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 2 1 2 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 33 -0.1951 0.8368 -4.1147 -5.7206 -4.5465 4.9237 6.1665 -2.1544 -1.48 0.6694 2.1063 -1.2965 0.1316 -3.6014 -2.3889 -4.3458 -3.7168 2.849 2.7334 4.212 4.0963 4.8357 -1.6527 -1.9275 2.3704 2.1702 4.5697 1.7845 -5.0838 -6.0439 -5.3533 5.8476 6.4232 -0.736 2.8008 2.1321 -0.298 -2.6781 -0.5526 -0.77 0.7784 -0.5507 0.3851 0.0834 1.8075 1.6193 0.8574 -1.7296 -0.2668 -1.5728 -0.0948 -0.0269 -0.382 -0.3141 -0.4915 2.832 -2.7075 -0.0117 0.1082 -0.3965 2.5955 2.055 -1.0305 -2.4693 -0.7438 -0.8073 0.1383 0.088 -0.1949 -0.1494 0.0423 -2.0542 0.4224 -0.0251 0.0735 0.1139 0.1907 -0.0298 0.054 -0.1017 0.0947 -0.0798 0.0222 -0.9786 1.4338 -0.9053 1.5072 0.3377 -0.0953 0.1695 -1.9521 2.3541 2.4819 0.1525 -0.2393 0.4018 -0.4575 -1.8161 1.3597 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BD6100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.5551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17845918711899553498 11046707 91 18408885148466271993 11552529 35 14475811182393708509 12236239 1 17749107756212709280 12553582 1 18335136501286741651 12616971 3 17167866327161818108 12788726 201 18115021888119791312 13140716 1 18339359773026375417 13288520 33 18410291415311520891 13533116 47 14908185218371151958 13544653 18 17418096516031473224 13675066 3 17846212284680726393 13760787 5 16805044003970924406 13862211 1 18410569596143553351 14386348 63 17989205928321104662 14573314 32 17632580413856754512 15196674 1 18337952393330785881 15537594 2 18186804669018013675 16752209 62 18333726931400950979 17492 89 18050283971122569595 17804303 29 18410854395482824081 17844677 252 18413392042260121544 18222031 100 18272088326679854391 18681886 176 18333731338997141522 19141452 34 17703506683634315735 193927 3 18341620372932540195 200 152 16660641834875863848 20028762 73 18129378383844299727 20374829 77 18410574006795287591 20871999 31 18335147487586296508 21033648 29 17203313495129787059 21033650 10 17898029948779577116 21065201 7 18341327816781892082 21267235 1 18408045130478683891 2297311 6 18342182146048903324 23175994 123 17418375805049263329 23366157 5 17897725602807226484 23402539 116 18409161091604161822 23557571 272 18272931583880340584 23559900 14 18339916134273228105 26918003 58 16988561320546394226 3004659 81 17967812713695328306 314173 85 18273502272905679032 335352 9 18409726275594769957 34797466 226 18130237038079515940 4214541 1 18409727348545504233 4325135 7 18336264630999392844 474 4 16878802650314777860 5104073 3 18268715081584198721 542803 24 17458349615286374460 559249 180 18188202100719810979 59755656 215 18412543176465849647 602551 16 18412823599264951130 67856867 119 18187649163110928716 7495541 125 18272647966052429632 8863177 126 17679878273728227563 9709674 26 18120372318280452619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.66 12.26 2.03 1.06 3.85 0.49 -0.13 -4.7 -0.84 -2.61 0.01 1.86 -0.15 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 916.901 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 2 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.86 10 0.88 11 0.03 12 -0.15 13 0.08 14 0.08 15 -0.14 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.53 5 -0.53 6 -0.53 7 -0.53 8 0.01 9 0.92 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 10 12 13 rings 6 11 18 19 20 21 22 rings 6 8 9 14 15 16 17 rings 22 0 0 0 0 0 0 0 1 996