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-0.3122 -2.2613 -1.9376 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.6177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11621639 307 8501560770443010883 11828422 8 16029005050644663660 12539747 363 18343589542086229296 131258 43 17240485853203811871 13782708 43 18342165644906248586 14068700 675 17822016410615169269 14444916 359 17418100905968839254 15064981 194 18191027807239595004 15324884 4 17910350088228173841 15439362 3 10519449393528041001 15876981 60 18115030705825021077 20105231 36 17704358767177270182 21223535 225 9078849488860650171 21796203 349 18190485894351247307 21927370 108 18337403690153398033 3418910 222 18334017186325445292 3552219 110 17895210882217474981 397638 26 12751523980920928723 4144715 1 17980200786735753320 497634 4 17531242799733553478 513202 73 18341887438135814694 57527295 17 11530746147272424351 6058803 2 17463113662063001816 6673363 416 18336274488129127372 6700243 42 17986699003340323724 9896288 288 18195524783667444907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.78 22.42 5.98 2.45 19.53 14.14 -0.55 -28.28 4.85 -4.94 -0.53 -2.33 -1.07 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1804.16 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 455.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 29 28 40 46 31 43 11 10 48 5 36 41 2 8 21 12 3 19 35 13 4 32 45 14 25 39 20 16 42 7 26 37 18 15 33 47 22 34 44 23 27 9 30 38 17 24 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.65 10 -0.66 11 -0.18 12 -0.2 13 -0.14 14 0.1 15 -0.18 16 -0.14 17 -0.2 18 -0.11 19 0.18 2 -0.65 20 0.1 21 0.14 22 0.06 23 0.18 24 -0.11 25 0.06 26 0.14 27 -0.14 28 0.11 29 0.42 3 -0.57 31 -0.12 32 -0.12 33 0.66 34 0.66 35 0.62 36 0.01 37 -0.15 38 0.14 39 0.77 4 -0.57 40 0.14 41 -0.15 42 -0.3 43 -0.3 44 0.15 49 0.27 5 -0.57 50 0.4 56 0.15 6 -0.57 62 0.15 63 0.37 64 0.15 7 0.03 71 0.15 72 0.5 73 0.5 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.6 9 -0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 42 hydrophobe 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 1 3 33 anion 3 2 4 34 anion 5 10 29 32 36 39 rings 5 7 11 12 15 17 rings 5 8 13 14 16 20 rings 5 9 28 30 31 35 rings 43 0 0 0 3 0 3 0 1 70