21003431 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 47 48 49 50 51 52 53 54 55 9 9 9 8 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 1 1 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 21 21 22 23 23 24 24 25 25 26 28 30 30 30 31 31 31 32 32 32 29 29 29 18 30 26 31 27 32 11 12 15 13 14 16 15 22 20 22 13 33 34 14 35 36 37 38 39 40 17 18 19 20 21 23 25 41 24 26 42 29 28 43 27 44 28 45 27 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 3.0006 0.8884 1.5355 -4.5239 3.5388 5.7104 -0.1599 -2.8984 0.8334 3.1278 -1.0639 -0.7713 -2.2872 -1.9897 0.961 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-0.8075 0.941 0.8113 0.4791 1.0371 -0.1088 1.6342 0.4945 -1.6932 0.0297 -0.6939 2.0302 0.3045 1.28 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01407CA700000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 146.524 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906171755259294374 10595046 47 18413388731515088595 10835480 77 18336259060379480269 1100329 8 18194394731324162816 11421498 54 17988927747373281776 11445158 3 17750510857018696508 12107183 9 17835525917102658049 12236239 1 17989205975112246284 12596602 18 17988929976846774059 12788726 201 17131841924042299833 12892183 10 18409736145255581759 13073987 5 18339085891915665441 13533116 47 18335710395386902531 13782708 43 16733531729235773826 13785724 45 17695074296916915327 14790565 3 18267305515692804516 14849402 71 18190743227249364668 15250474 111 18271514373843868359 15927050 60 18341330102264448942 15950262 2 15766925932073939626 16126227 98 18194681708154369448 16728300 4 17534027854640134240 16992610 120 18263375853769305404 16992752 21 17761784962247621166 17844677 252 18340215098641474609 1813 80 16878519929818442447 19319366 153 18272085045345991078 19427546 62 18264492956189778466 20511986 3 17988630892303676365 20739085 24 18187366562272654940 21049683 271 18190751843343585766 21197605 99 18263370359662445971 21315764 268 18191589658345643509 21756936 100 17988072421742435510 22224240 67 18339355378736566242 23559900 14 18196091032662528471 239999 70 18201449051192282398 3117164 225 18050854308614399217 3178227 256 18334010623282133448 3411729 13 18343304747131076351 392239 28 18267029538458699923 4073 2 18334021588301985355 4093350 32 17346599669467832454 4144715 1 18263093124113322729 4340502 62 18410858797317900214 474 4 18411417353831208956 5104073 3 18267315244626855465 5758199 1 18341330093415102864 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.19 15.41 5.12 1.04 13.88 3.04 -0.29 -7.91 5.98 -5.16 0.24 0.07 0.13 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.111 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 16 14 11 2 8 23 3 21 19 5 13 15 9 22 7 20 12 10 18 17 6 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.34 10 -0.62 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.1 18 0.08 19 -0.15 2 -0.34 20 0.31 21 -0.15 22 0.48 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 1.16 3 -0.34 30 0.28 31 0.28 32 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.36 7 -0.84 8 -0.84 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 3 7 9 15 cation 3 9 10 22 cation 6 16 18 19 23 25 28 rings 6 17 20 21 24 26 27 rings 6 7 8 11 12 13 14 rings 6 9 10 15 17 20 22 rings 32 0 0 0 0 0 0 0 1 1