92337 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 9 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 9 13 31 13 5 11 13 19 7 8 9 10 12 9 20 10 21 22 23 24 25 14 15 16 26 17 27 18 28 18 29 30 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 5 11 13 19 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 -0.7173 5.435 3.5304 3.345 1.8621 -0.9124 1.2465 1.0906 -0.1406 -0.2965 3.9071 -2.3513 4.0829 -2.9442 -3.1459 -4.3317 -4.5334 -5.1264 3.6292 1.8294 1.5538 -0.8829 3.3781 3.8074 4.9704 -2.3396 -2.6999 -4.7936 -5.1523 -6.2067 5.8883 -0.9249 -0.5394 -1.7672 0.6677 0.5114 0.219 -0.1455 1.022 -0.2915 0.8758 1.4793 0.0701 -0.6748 -1.0515 1.0497 -1.1935 0.9075 -0.2141 1.1917 -0.5494 1.5365 1.28 2.4334 0.9351 1.7023 -1.8244 1.9304 -2.0667 1.6701 -0.3248 -1.4089 1.9199 -0.31 -0.2791 -0.2224 -0.1994 -0.1559 0.8662 -1.2432 0.8881 -1.2215 0.9626 -0.1377 -0.2757 -0.7173 0.4579 -0.7013 0.4742 -0.1054 -1.1454 1.6896 -2.0809 -2.0435 1.0638 1.9085 0.823 -1.1861 0.9141 -1.1526 0.938 -0.0929 -0.3387 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000168B100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 16917067754772647667 11132069 177 17822005445315742513 11796584 16 17775287162003053007 12107183 9 17553494578227296874 12236239 1 18335421283905332277 124424 183 16702299053455468759 12670546 56 18201716245508014001 13140716 1 16951415505671075472 13167823 11 18202281411511637903 13288520 33 18273216391492917823 13583140 156 17274808147603715593 13675066 3 18261115179550476205 13760787 19 17775282806910956676 13760787 5 16588021303553112708 13862211 1 17313097562078122242 14289901 80 18059007409992052424 14911166 2 17095243631107030038 14993402 34 17095522906897019685 15788980 27 16845572010944560661 15848700 24 17967248706821067948 15848702 151 18408886204806771887 16752209 62 16805591543513414988 16945 1 17022899060165568528 17834072 33 18271807947188978956 17844677 252 18130793368960858721 1813 80 17749113266123098228 18186145 218 17530961418992987085 19026448 4 18131630101435504832 19026448 5 18202284718610003885 19784866 240 17774734052294245958 200 152 18202565077248522034 20645477 70 18131073719077858206 21267235 1 18186810197062623811 22713019 99 18040436585727058722 23402539 116 18334292054649833629 23536379 177 18202003213578902873 23557571 272 17703797989801885105 23559900 14 18130502020054456784 23569943 247 17971753272595379122 26918003 58 16845574214157275390 2748010 2 16807590610192276424 296302 2 17704075130945175021 42 15 18272371966399255549 4214541 1 18202002105778222105 474 4 18045217390912666788 4990 188 18113620066639169350 5104073 3 18131633404439494499 5374978 207 15267341821255422450 573450 72 18131348592526200263 633830 44 17676490553268183493 69090 78 18408321107301240950 7495541 125 16988556974408366027 77779 3 18202001040478464201 9971528 1 18260829319449255388 9981440 41 17255682422381698545 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 351.42 10.56 1.35 1.16 0.39 0.13 -0.15 1.33 0.12 0.33 0 0.06 -0.07 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 759.568 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 13 9 6 12 7 14 3 10 8 11 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 -0.15 13 0.66 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.65 20 0.15 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.5 4 0.2 5 -0.14 7 -0.15 8 -0.15 9 0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 13 anion 6 12 14 15 16 17 18 rings 6 5 6 7 8 9 10 rings 18 1 1 0 0 0 0 0 1 1