53383517 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 38 39 40 41 42 43 44 45 46 8 8 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 10 11 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 26 26 27 27 28 11 20 28 7 10 11 9 14 32 9 15 12 16 8 9 29 13 30 31 12 17 16 18 33 34 35 15 19 21 20 22 36 23 37 24 38 26 25 39 23 40 41 25 42 43 27 44 28 45 46 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 7 3 8 9 29 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 38 39 40 41 42 43 44 45 46 0.2662 1.9661 0.5603 -2.5218 -2.431 2.8789 -0.6403 -0.5155 -1.8668 1.3302 0.9121 2.4639 0.7137 -3.5791 -3.5008 2.1966 0.9873 3.2349 -4.5671 2.6951 -4.4568 1.7625 2.8862 -5.5103 -5.4579 3.8095 3.762 2.6221 -0.8458 -0.4795 -1.4109 -2.272 0.722 0.711 1.6415 0.1359 4.119 -4.6056 -4.4246 1.4876 3.4913 -6.2988 -6.2051 4.5653 4.4699 2.162 -1.4243 -3.1414 0.8628 1.1829 -0.5321 0.1374 1.2382 0.9003 0.5979 1.8662 -0.4812 1.4708 1.5325 0.3767 -0.6869 -0.7852 3.2274 2.4346 0.4834 -2.1787 -1.7142 4.1784 3.7823 -0.548 -1.6282 -2.7248 -4.1121 -4.3148 2.3059 -0.1819 1.2565 2.0536 2.6168 1.3423 1.1174 3.6321 2.1355 1.3226 -2.5576 5.2286 4.5198 -0.5073 -2.4146 -2.1958 -4.8695 -5.1872 0.9461 0.3268 0.5995 -0.328 1.0827 -0.8369 1.3376 2.8331 0.7198 -0.0497 0.5048 -0.7684 3.4744 -0.6635 0.2314 -0.2378 -0.0064 -1.434 -1.6429 -0.2966 0.1593 -0.6723 -1.3876 -1.7004 -0.8163 -0.8901 -0.6137 0.1291 1.3153 3.0037 3.3594 -0.778 3.3248 4.5526 3.0696 0.5238 -1.9926 -2.3279 0.8417 -0.6315 -1.9062 -2.4478 -0.8856 -1.4532 -0.9178 0.5696 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E915D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.6637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18200888322427978670 10721379 63 18412272735022576621 10928967 22 17558820926834404311 10930396 42 17972284458066756066 11045515 52 18045507408831783492 11069576 57 18272926128839566575 11227688 84 17831054280316942794 11488393 25 18261400008606482451 11552529 35 17268067940027138010 11578080 2 17914878852021400920 11582403 64 17389369734631068440 11640471 11 12108078828400409273 11720765 8 18266724814592121693 11725454 13 17242443060767987345 12553582 1 17903385635706727178 12730499 353 18118694446356551635 12788726 201 17323517393409478066 13004483 165 17686623441981741834 13009979 54 17845103861059355162 13911987 19 17903098933433473596 14659021 117 17685212773249273418 14674994 50 17552075095820587508 14844126 61 17107916327747118626 15082195 135 18266153172584697341 15324115 91 18199178667276471113 15475509 84 10085995533873694326 15842332 3 17986697929207758225 16989713 51 17622162370071928902 17539 30 17688305686377275500 19319366 153 18056476381427614439 20505436 4 17123170092682181328 20626108 58 18198894834172849675 20775438 99 17831251187640297237 20775530 9 18198625440949997595 21133410 171 17031304646552293539 21304303 282 17191197130732616188 21344244 246 18410296947577882998 23114952 82 18333446569174139357 23419403 2 17268028422074732728 23559900 14 18338500981504302663 23598288 3 17487084200743331041 238 59 18189908671768092916 312425 83 18261094297841184799 3380486 145 17905626410529417440 340366 18 18123472674915255613 376196 1 17606676087379051621 4017518 198 18198347446146517212 4280585 95 18119238472605510610 4409770 3 17185600659454509502 44802255 64 17321292416315962204 46194498 28 18260539048611371439 5223283 242 18116423736171296949 563151 97 18267605622618102844 5969126 39 17976257938081201750 613672 6 18190181183259463594 6438754 60 18191864531192358787 6669772 16 17414135122077338088 70251023 43 18335984182139752497 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.56 9.23 5.3 2.04 14.11 1.89 1.97 5.57 -6.01 -9.49 -1.54 0.36 -1.41 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1222.499 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 16 13 17 18 15 14 10 12 6 11 9 7 8 2 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.57 10 0.12 11 0.63 12 0.18 14 -0.15 15 0.23 16 0.53 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.01 3 -0.48 32 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.63 7 0.48 9 0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 4 donor 1 6 acceptor 3 4 5 9 cation 5 2 20 26 27 28 rings 5 4 5 9 14 15 rings 6 10 12 17 18 22 23 rings 6 14 15 19 21 24 25 rings 6 3 6 10 11 12 16 rings 28 1 0 1 0 0 0 0 1 1