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ncbi.nlm.nih.gov 2012.11.26 35.63 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334010618433453530 10674148 151 14405189456901986742 10835480 77 18335693889479535253 10968037 39 18131626790268875597 11135926 11 18131064913867673278 12107698 1 16370442263147131228 12236239 1 18201999881048401508 12730499 353 18343304752191064350 12788726 201 17203044071752174427 13533116 47 15068611649019221968 14461889 52 18113901576271375362 14528608 73 18202278088013896740 14765038 42 17632306683218242587 14767858 380 18059566997429452516 14840074 17 17418366991539105621 14856354 85 15410891881940454581 15131766 46 17242745436416577492 15183329 4 16487251062730234190 15461852 350 16443070504078771530 15537594 2 17918268745032223271 18335252 98 18334300872212787851 18608769 82 18341050817140413955 19319366 153 18271513222391894990 19611394 137 18262246628159355658 20105231 36 18060149746691855550 21049683 271 18271520991971876273 21267235 1 17989489623310708092 21521721 280 17846498175390284882 21623969 137 18341619221944868379 21792961 116 18410853222508463374 221357 26 17418370290870547616 23035841 295 16845570911680690324 23516275 137 14476422450977266870 23522609 53 15984553324256356480 23559900 14 17987782124866293824 23569917 315 18338242575067009922 23576562 1 17986367058472215917 2747138 104 18341622541685238608 3178227 256 18272376403163847586 335352 9 17703497832571999021 3418910 222 18041293130971336389 3545911 37 18341892987560271126 4017518 198 14779550055141078368 4073 2 18261114020209895915 4258327 124 17678192670968175508 4325135 7 17821732753705583103 4340502 62 17967809436371686954 437795 51 18272088339633529874 5104073 3 18270120084933914355 5207 217 18410292514981391250 53794403 172 18198335364008777432 59755656 215 18272646832033117012 6371009 1 13045942391281088815 9862886 166 17967539003782151467 999808 66 18341620334552128451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.85 20.05 2.07 1.56 7.85 0.74 -0.1 -0.16 -0.62 -1.27 -0.37 -2.64 -0.05 3.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1168.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 53 74 50 5 34 19 41 49 58 55 59 33 43 7 42 73 16 64 47 63 18 35 51 65 61 13 45 57 27 39 76 69 70 20 12 62 9 60 71 67 6 48 66 75 72 21 4 52 77 24 54 32 8 28 68 10 25 17 56 38 11 1 31 14 2 46 29 36 22 30 23 15 26 40 37 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.22 10 -0.15 11 0.04 12 0.09 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 0.33 21 0.06 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.51 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.15 7 0.23 8 -0.02 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 3 2 3 11 cation 5 2 3 6 7 11 rings 6 5 20 22 23 24 25 rings 6 6 7 9 10 12 14 rings 6 8 13 15 16 17 18 rings 27 0 0 0 1 1 0 0 1 1