16274 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 34 35 36 37 17 16 16 8 8 8 8 7 7 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 2 2 2 2 3 3 3 3 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 21 4 5 8 14 6 7 10 20 11 26 11 15 27 36 37 12 22 13 23 24 16 17 25 15 18 19 28 29 30 31 32 33 20 34 21 35 21 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 11 8 9 12 22 3 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 34 35 36 37 3.5525 -1.1047 4.1874 -0.8096 -1.2957 4.9999 4.07 -2.4267 -1.4071 4.7609 -2.5786 -3.7993 -5.1012 0.1866 -0.118 -5.4109 -5.013 1.5021 0.9655 2.5535 2.2863 -2.7188 -3.6363 -3.9277 -5.9185 -2.5078 -1.5165 -4.7003 -5.4031 -6.4077 -4.5462 -6.0369 -4.5612 1.6871 0.7693 4.8712 5.4906 -2.6077 1.5742 0.562 2.5635 1.9418 -0.469 1.8864 0.6312 -1.5123 0.751 -0.6714 -1.3822 -0.5749 0.3709 -0.9991 -0.2138 0.7001 0.8421 -1.8911 -0.0678 -1.4339 -0.4911 -1.626 -2.3454 -1.1946 0.5685 -2.5156 0.5079 -1.1075 0.2354 1.5466 1.0412 0.5282 1.9124 -2.9629 1.7099 0.1027 -0.099 0.0711 -0.0894 -0.9461 1.4599 -0.7285 -0.69 -0.4616 0.0629 1.5207 0.2253 -0.3455 -0.2064 0.0493 0.055 1.247 -1.0485 0.0041 -0.0009 -0.0377 -0.0416 1.2967 -1.4045 0.1664 -0.5961 -1.4852 0.1629 1.6619 1.8795 1.3193 -0.5375 -1.2533 -2.0305 0.018 -0.0113 1.8726 1.8407 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003F9200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.1781 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18260822726310471838 10906281 52 18189632677238230152 10967382 1 18410012173791819646 12236239 1 17704076200988163235 12403259 226 18264483980388793844 12403259 415 18342167865647011368 12516196 113 18131629006883352761 12788726 201 17703516480607465113 12916754 54 18267305326793130730 13140716 1 18051405464355309554 13533116 47 18341050718646375002 13862211 1 18408598188653053811 14787075 74 18336263556466174155 14790565 3 18121787385076607660 15081414 286 18410582785713741477 15196674 1 18410010992723188575 15375358 24 18259985993856515251 15536298 74 18341613689857978134 1601671 61 18411981394579469585 16945 1 18338801216766241418 17349148 13 18186799188639431494 18769570 83 16660915591986612293 18785283 64 17680163047086677653 200 152 18272649035008558647 20645477 70 18411982420950715598 21267235 1 18338807732121171502 21279426 13 18265049129149004807 21421861 104 18041832900911810370 21501502 16 18268717117066497266 21792934 111 18339350856605378913 22182313 1 18262503798005685372 23402539 116 18340761628307156623 23402655 69 18341326726203057839 23557571 272 18411145701270423548 23559900 14 18410008806648502126 25147074 1 18266753389526149178 2748010 2 18338799988463636646 2871803 45 18336264561414648942 312423 11 18270129993692484266 34797466 226 15769498745694555057 34934 24 18340480161862552895 350125 39 18340207389095888058 3545911 37 18408888438269120742 4072396 5 18335687356702136274 4340502 62 17022619788549435355 5104073 3 18338797788933882179 5283173 99 18042114367678407285 5374978 207 18410568479446795018 537710 114 18410858793059960181 59755656 215 18410576159133325726 9709674 26 18408890603143855294 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.32 11.16 2.33 0.99 3.89 0.01 0.23 0.68 0.11 -1.28 -0.17 0.29 -0.34 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 811.317 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 10 4 7 6 9 3 8 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 -0.98 11 0.72 14 -0.01 15 0.1 18 -0.15 19 -0.15 2 1.45 20 -0.01 21 0.18 26 0.42 27 0.4 3 1.45 34 0.15 35 0.15 36 0.42 37 0.42 4 -0.65 5 -0.65 6 -0.65 7 -0.65 8 -0.91 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 3 13 16 17 hydrophobe 6 14 15 18 19 20 21 rings 6 2 8 9 11 14 15 rings 21 1 0 1 0 0 0 0 1 1