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2012.11.26 95.3472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18409167739902559517 10369192 42 12319739142644935801 10533779 47 18335995194441564747 106641 1 18343299275305466911 10816530 90 13182726070963648018 10883706 142 15195565689008545070 11456790 92 17632573830241797642 11638347 137 18410856542586956227 11719270 70 17530967981518854106 12758862 56 16009035021198425257 13540713 4 17983299222548945997 13540713 5 17983288519474639613 13885169 127 17603301523775460221 14068700 675 15213301919898360647 14251764 18 17203610398183016145 14344974 52 10951756483838886725 14849402 71 17632292445021920497 15065858 18 18261107492423861415 15183329 4 12973604434572983745 15301273 46 18186799166758484677 15419008 91 17241027899362130013 15510794 2 17895189974838358754 1577012 14 17418086650766057140 15840311 113 18131353037939138732 16120349 18 18272083933276924749 1754911 235 10087639278941736835 1818759 1 15791738486170317289 19841028 212 16588295030351092786 20105231 36 18339928117891815390 20554085 129 14692569918764693230 21150785 3 12612755709464146534 21267235 1 18339922620385624878 21792934 111 18260264149018925613 22224240 67 18273214201276277543 23522609 53 17774164646662535308 23576562 1 10159110837260665835 3004659 81 15285363928777481110 3092352 35 16487252175264206662 3178227 256 18412262839760324110 3383291 50 17531252772669156411 3711267 37 14692579840398103947 397830 11 17749953391938932028 5219985 9 13984659252483199071 5283156 175 14201394984840229077 5470011 282 7853851685252226523 5758199 1 16988844977688179887 59682541 35 18273213118880975123 59682541 52 8935006971241058356 6126387 218 18341613690854867393 68570916 9 18198901590098163631 9689198 14 12247684859588514473 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.89 31.53 2.1 1.38 35.46 0.18 -0.21 -7.95 -12.16 -7.23 0.02 1.36 -0.1 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1204.388 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 3 7 48 44 31 51 24 33 46 35 60 41 54 55 39 25 15 14 38 57 21 27 32 11 37 52 42 36 20 4 26 30 13 10 40 61 56 50 17 9 45 19 28 6 2 59 58 23 22 1 12 49 16 29 47 43 53 18 34 5 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.72 17 0.12 18 0.12 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 33 0.37 34 0.37 35 0.15 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 0.31 7 -0.55 8 -0.55 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 17 19 21 24 25 28 rings 6 18 20 22 23 26 27 rings 30 0 0 0 0 0 0 0 1 14