60622460 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 16 8 8 8 8 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 12 12 12 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 14 18 20 26 21 29 24 30 13 8 13 38 11 14 10 34 35 11 13 36 37 15 16 18 14 17 19 22 39 23 40 21 41 42 25 43 22 23 24 44 45 25 46 27 28 31 47 32 48 49 50 51 52 53 54 33 55 33 56 57 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 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 4.4782 -5.3423 3.5501 6.3287 0.0041 -1.5872 2.3906 -2.7159 0.7096 -3.413 2.0691 4.3265 -0.3064 3.6354 -3.2397 -4.2344 3.6008 3.0715 5.7208 -4.7094 4.2696 -3.888 -4.8825 5.6639 6.3895 -5.3189 -4.1288 -6.4857 2.129 7.7539 -4.1053 -6.4621 -5.2719 -3.4094 -2.3779 0.7347 0.3339 -1.7505 -2.6015 -4.3808 2.5185 3.0492 6.3442 -3.7488 -5.5345 7.4729 -3.2007 -7.4156 1.72 1.7762 1.7532 8.1512 8.1283 8.1158 -3.1776 -7.3704 -5.2532 2.9187 -1.0278 -3.3151 -3.3731 3.3118 3.6698 1.5552 3.8519 3.2545 2.5554 2.8941 0.2037 3.4119 1.449 1.9368 1.9698 -0.9707 3.7831 0.1745 0.147 -2.1746 0.7327 0.7656 -2.2038 -1.0293 -2.0091 -2.3013 -2.7038 -3.199 -3.3161 -3.2881 -3.6908 -3.983 4.5467 4.3343 4.1972 2.4853 3.7187 2.381 2.4454 -0.8977 4.8637 1.0462 0.2551 0.3445 -0.9786 -1.7911 -2.4797 -4.2003 -2.8777 -2.5614 -3.0113 -2.6908 -4.3327 -3.5192 -4.2318 -4.7523 -0.1241 1.2956 0.448 0.4935 0.9517 -0.7002 -0.8059 0.1822 -1.3636 0.4777 -0.9151 -0.1671 -0.2325 -0.397 1.7158 -0.4856 0.0323 -0.5882 -0.1441 1.0274 0.2545 1.9907 -0.2109 0.2775 0.0783 0.3186 -0.3476 -0.0009 0.4092 0.5016 -1.3331 -0.9863 -1.6523 -0.3053 1.1068 -1.9244 -2.0499 -1.7018 2.475 -1.4519 0.0105 -0.5979 -0.3188 2.9567 -0.9716 0.0771 -0.1037 0.5144 0.5806 -0.5767 1.2168 -0.4726 1.3192 0.6881 -1.8484 -1.2349 -2.4188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039D067C00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.0041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18267045954213861188 10462674 296 18409162208179763724 10571361 74 18341613788668632463 10622 236 18340205310321206341 10928967 22 18266486280856789325 11136131 41 18188205520526895072 11607047 403 18054213608758913600 117089 54 18336272331052938851 11963148 33 18338796827352363428 12174731 88 18411982455789949567 14178184 131 18267020561987769222 14950920 106 17989211429842707633 15064981 113 12685098039029071304 15320467 1 17905049505472571650 15361156 5 17895209761362886180 15419008 145 18338787915485511642 15684393 108 17386874800849660797 16728300 4 18270680987026744583 17492 89 18408886243599257492 19301676 85 18118397350974461423 19303781 99 17894919499114521208 19315092 285 18059863929550733641 19319366 153 17690844883606755317 20156587 161 17342915342989052783 208703 8 18335979856870750483 21133410 171 17610291148931112051 21585480 29 18341042030069635472 24204213 148 18264210391236237948 3146121 3 18409165537866127336 3246872 21 18408885096763426458 437795 163 18408328783462853516 4440575 13 18270398412517377935 4756088 132 17829318095822433706 50009960 94 18041823066148287418 50080093 196 18335426716448891707 6201460 15 18197777906674962623 6431902 208 18262242114375762232 9555976 147 17846230929513645225 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.53 20.2 7.37 1.27 5.19 0.1 -0.17 24.23 -0.89 -0.42 1.51 -1.74 -0.07 -4.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1396.982 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 4 67 1 41 22 26 97 10 47 45 82 79 5 37 62 95 46 90 23 17 3 40 75 101 68 16 59 8 33 38 20 74 87 35 25 69 30 86 53 98 7 39 70 58 11 72 60 57 2 77 43 55 28 42 100 93 54 52 21 34 9 92 80 12 65 50 51 29 49 88 19 66 83 91 76 48 73 94 63 78 27 15 64 99 24 84 14 81 31 13 6 56 44 71 36 96 32 18 85 61 89 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 47 1 -0.08 10 -0.14 11 0.05 12 0.05 13 0.57 14 0.33 15 -0.15 16 -0.15 17 -0.15 18 -0.11 19 -0.15 2 -0.17 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 -0.15 32 -0.15 33 -0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.57 8 0.44 9 0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 11 14 18 rings 6 10 15 16 20 22 23 rings 6 12 17 19 21 24 25 rings 6 26 27 28 31 32 33 rings 33 0 0 0 0 0 0 0 1 2