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-0.2803 -0.4374 0.1248 0.4118 -0.3279 -0.3482 -0.0474 -0.1577 -0.0903 0.2558 -0.6409 0.5179 0.3455 0.6284 -1.8113 0.6012 0.2182 0.0249 1.0929 -1.2622 0.874 -1.4811 -0.4132 0.5394 -0.7107 0.682 -0.5468 -0.2026 -0.4959 -0.2093 0.4033 0.7778 0.4382 -2.035 -2.023 -2.5012 0.4741 1.647 0.4147 0.9413 1.3642 1.0834 -0.6466 -2.1062 1.6954 -2.4833 -0.5839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A194E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.5335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.867 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18340492145290716406 10554248 39 18337098060512158271 11374522 72 13758064229756858627 117089 54 18127140667370835422 12047536 79 16773789273360061216 12107183 9 18270696268436072025 12422481 6 17489307438697645055 12655387 17 18120096079016692277 12857493 111 18340765928081577541 13533116 47 18336267924505916910 13782708 43 18113897182836342271 13785724 45 18270128915719217630 15001296 14 18260546740259774355 15131766 46 15552158277985008546 15183329 4 18341900723070982933 15400415 2 17691688213473414649 15927050 60 17908144631074468142 16067689 134 18048037372746115729 17492 89 18339081463609542022 19301679 30 18339355259094667106 19304671 126 13046238138961956254 21279426 13 18335137626990179351 21458453 9 11239995694211111367 21703447 108 18411416245993585856 21792965 20 17988627580556850696 22223350 30 18129375991357417320 22889206 1 17699835517356992352 23559900 14 18410852175296260875 25269216 80 14852471963427854931 255183 451 18200323113311203302 3004659 81 18260552220938815134 394071 54 18271810155113847434 4073 2 17899137393106382251 4144715 1 18188778387369794843 5309563 4 18411706444338966406 57527452 28 16009290052182405840 6697151 62 18272074012076486261 70251023 43 18409172129501717128 9831232 110 18334857225223146983 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 738.7 19.23 5.91 1.32 30.58 2.18 -0.3 -14.09 1.3 -7.59 -0.59 -1.25 -0.53 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1620.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 49 58 33 47 27 42 45 30 19 48 28 34 25 61 41 55 39 59 16 29 63 43 3 26 46 31 12 15 51 56 24 53 21 32 60 11 44 20 18 38 4 62 36 22 6 13 52 10 50 17 14 40 57 37 8 35 7 23 2 5 64 9 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.18 10 0.09 11 0.09 12 0.4 13 -0.15 15 0.09 16 -0.15 18 -0.15 19 -0.15 2 1.32 20 0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.15 3 -0.65 31 0.44 32 -0.14 33 0.18 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 54 0.15 55 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 8 -0.01 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 20 29 30 hydrophobe 6 17 21 22 26 27 28 rings 6 2 8 9 10 11 12 rings 6 32 33 34 35 36 37 rings 6 8 10 13 14 16 19 rings 6 9 11 15 18 23 24 rings 37 0 0 0 0 0 0 0 1 2