53383107 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 56 57 58 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 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 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 11 11 11 11 12 12 13 14 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 27 28 28 29 29 30 30 31 31 32 9 13 7 8 13 9 12 40 15 16 26 27 9 10 33 15 18 19 20 12 14 34 35 36 37 16 17 38 39 21 22 25 41 42 23 43 26 44 27 45 24 46 28 29 24 47 48 49 50 51 52 53 30 54 31 55 32 56 32 57 58 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 3 9 10 33 3 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 56 57 58 -1.2162 1.7397 0.0094 -3.0063 1.7912 1.137 -0.9136 -0.43 -1.7062 -0.1943 -4.7549 -3.9538 1.298 -5.5504 0.4729 2.2101 -6.3835 -1.7322 0.6061 -0.3298 0.0648 3.6261 -2.1274 -1.2293 -7.1503 1.2445 0.3505 4.4667 4.1183 5.7998 5.4513 6.292 -1.5913 -4.0794 -5.4382 -3.4135 -4.6152 -4.8723 -6.2112 -3.318 -5.7304 -7.0918 -2.4881 0.7301 -0.9299 0.7614 -3.1393 -1.5343 -7.7407 -6.4668 -7.8351 1.8788 0.279 4.0975 3.473 6.4546 5.8344 7.3299 0.7325 1.1043 -0.1453 1.4702 -2.3298 4.6945 0.9821 -1.4388 1.0252 2.2846 0.3732 1.6447 0.0537 -0.0389 -2.5034 -1.1552 -1.2926 -1.685 2.4253 3.3474 -3.7946 -1.0057 -2.9744 -4.0303 -1.7247 3.6395 4.5204 -0.1407 -1.7291 0.0009 -1.5876 -0.7226 0.8712 -0.4412 0.5429 1.9301 2.4725 -0.2362 0.7818 1.7013 -2.1125 -1.1034 -0.9117 1.6212 3.3181 -4.627 -3.1528 -5.0344 -2.6214 -1.9558 -0.9378 3.8006 5.3789 0.4253 -2.4039 0.6737 -2.1502 -0.6124 1.9042 0.5193 -0.42 0.621 -0.2856 -1.2324 -0.4856 -0.8137 0.8154 -0.7479 1.9509 1.6982 0.0691 0.7123 -0.7178 0.0612 0.9779 -1.2783 -1.8763 0.1383 -1.0823 0.4694 -1.6391 -1.5401 -0.2618 -2.0712 -0.1467 -0.231 1.5556 0.1547 1.9414 1.2409 -1.3384 2.2403 2.7913 2.6072 1.422 -0.1263 0.4075 -0.3177 1.2988 1.7927 -1.358 -2.5937 1.0389 -1.0126 -1.9912 -1.8188 -0.0489 -1.0852 -0.5937 -2.9366 0.5131 -1.0824 2.1122 -0.3913 2.7876 1.5413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FC300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.108 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18059295336642566650 10675989 125 16972237146492465189 10815517 723 18131342038332702423 1100329 8 18268995469480645127 11115154 58 16768969148298244855 11297750 10 17041500314811917999 11445158 3 18261394498585168853 11513181 2 17131553822031785199 12160290 23 17698398301373039798 12422481 6 18194405485273263474 13140716 1 18410568513964450970 13583140 156 17171228513740353154 140371 6 18048612425754392413 14068700 675 17843375587963300591 14400156 266 18127976523423473732 1454969 45 18412549807773463451 14840074 17 18336554845717462764 14955137 171 18337403698241678500 15775530 1 17473551243834853420 17980427 23 18338531759166099649 18365409 1 17846489353954967511 19319366 153 17039796634340462615 1979834 28 18053687797002097745 20028762 73 17988927799372481127 20739085 24 18410294722093447453 21583282 1 17605850337129721445 25019877 29 17632857520957519910 255183 313 18129930213741782010 3178227 256 18409450319488010791 392239 28 17489868228868059667 469060 322 18339626863587704551 57527293 21 18045794381277020944 7399639 24 18051976913769408522 9981440 41 17402577803175643152 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.88 12.07 5.47 1.88 5.48 3.68 -0.12 -7.23 -8.35 0.16 3.6 0.21 0.12 -2.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1357.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 47 16 107 95 85 101 81 58 103 48 44 9 31 26 94 68 17 36 18 93 60 49 79 3 54 15 59 12 113 84 67 29 69 6 71 5 89 13 92 42 75 98 56 74 51 53 22 61 25 83 50 102 10 8 27 34 23 111 57 39 21 73 100 38 62 33 24 20 63 90 97 96 52 41 105 35 91 72 106 76 55 82 14 40 28 78 43 30 109 104 108 99 46 32 112 87 80 37 88 2 64 19 77 86 4 70 11 65 110 7 66 45 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.57 10 -0.14 12 0.3 13 0.63 15 0.18 16 0.36 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 26 0.16 27 0.16 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.15 4 -0.73 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.63 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 0.5 8 0.12 9 0.57 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 10 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 4 donor 1 5 acceptor 1 6 acceptor 6 22 28 29 30 31 32 rings 6 3 5 8 13 15 16 rings 6 6 10 19 20 26 27 rings 6 8 15 18 21 23 24 rings 32 1 0 1 0 0 0 0 1 2