23988618 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 9 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 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 24 24 25 25 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 23 12 26 29 6 7 10 14 20 8 12 9 11 9 13 14 15 35 16 36 17 37 38 39 40 16 41 42 18 19 21 43 22 44 24 25 23 45 23 46 26 47 27 48 28 28 49 50 30 31 32 51 33 52 34 53 34 54 55 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 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 7.5973 4.133 -5.8148 2.1889 -1.0793 2.5734 0.9254 1.5649 0.5248 2.8899 0.3394 3.8214 1.5662 -0.7272 2.3333 1.0142 4.8295 4.929 5.665 -2.3355 5.864 6.6 6.6994 -3.4656 -2.4517 -4.7119 -3.6979 -4.8281 -5.9862 -5.7833 -6.3607 -5.955 -6.5325 -6.3296 3.8713 -0.6437 0.6598 2.4076 1.6202 -1.4185 2.8399 0.5869 4.2972 5.5988 5.9435 7.2497 -3.3511 -1.5768 -3.7885 -5.7964 -5.5123 -6.5195 -5.8017 -6.8243 -6.4643 -3.1597 1.7674 -1.6822 2.0674 -1.2467 1.0034 1.799 0.064 0.5646 3.2421 2.7837 0.92 -1.2338 -0.0656 4.1668 3.9185 -0.1704 -0.7582 -0.5925 -1.7403 -1.768 -1.6024 -2.1901 -1.4624 -2.5088 -1.9531 -2.9997 -2.7218 -0.3826 0.687 -0.1432 1.9961 1.1659 2.2356 3.3762 2.6197 -1.349 -1.3355 -2.0622 0.4869 5.093 4.6807 -0.44 -0.1514 -2.2244 -1.9324 -0.8814 -2.7311 -3.5982 -3.1065 0.5286 -0.9725 2.8289 1.3524 3.2547 0.1183 1.8992 0.376 -0.4518 -0.3626 0.3324 -0.9693 0.316 -0.5045 -0.7256 -1.8166 1.0345 1.0253 -0.8197 -1.5246 -2.083 0.7901 -0.471 1.8241 -0.7538 -0.6981 1.5972 0.3362 0.0152 -1.9121 -0.374 -2.3012 -1.5321 0.8226 -0.0495 2.1446 0.4005 2.5947 1.7225 -0.2879 -2.2442 1.6287 1.7163 0.3115 -1.4823 -1.7671 -2.7254 -1.2956 2.8151 -1.6802 2.4024 0.9274 -2.5174 -3.203 -1.8406 -1.0899 2.8283 -0.2796 3.6241 2.0727 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016E098A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.4221 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18188497860916043146 10653451 467 17696480585331576543 10721379 63 18190474929543178236 10815517 723 18409729525930516545 11059845 2 18060140912481495947 11331351 85 18411982421304032856 11672396 43 18337950212400614127 11991303 11 17099443589463592476 12107183 9 18413109459308130535 12128747 34 16844733002326917514 12422481 6 18343581845635897679 13008946 267 18192997238997795372 13383668 254 16127217102341132178 14117953 113 18337110043709232685 14347424 109 18131345315798359544 14675019 173 18186803547878789340 14739800 52 17770216381911532225 14856354 85 17676213476845035899 14955137 171 18186522089934170084 15021287 119 18334576854421724601 15320294 125 18412268307728777073 15392192 29 18408330986559965274 15475509 8 18337685135017630574 16120349 21 18340769243273323788 17818456 19 18273501186648458429 1813 80 18335973255869545886 19246450 95 18265608793573815817 21987440 362 17344080567684424089 22033318 11 18336563641874263473 22440779 20 16805593725589079821 2260408 40 18267013028905438528 22849341 161 18259988188426664957 2303208 19 16298378106610268147 23522609 53 18264789785849263252 23569943 247 18189882146051132602 24771293 8 18266448984078105344 249057 25 18270962474861800951 3504750 166 18130497635199472247 397638 26 18130509626758127489 4197921 191 18268433623814003189 4516262 110 17755299312194971741 6058803 2 18124035899661675053 6299153 45 18412547617661915377 9555976 147 17774447187070476339 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 670.73 20.05 4.5 2.2 2.7 2.84 -0.25 -9.88 -11.87 -1.68 3.16 1.91 0.43 -4.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1496.666 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 117 74 47 68 84 83 62 42 79 97 107 104 63 60 122 31 1 69 95 20 111 32 54 123 96 94 70 37 72 44 43 45 49 13 28 88 86 77 115 10 81 114 39 118 51 73 57 35 6 58 98 113 89 99 85 33 109 48 30 120 116 5 67 25 40 108 59 75 2 80 4 46 119 100 61 24 87 92 82 11 38 102 15 55 76 29 50 26 90 19 7 106 12 71 64 17 41 56 91 23 105 27 21 93 53 112 8 52 34 103 18 16 9 78 110 22 36 121 14 101 66 65 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 52 1 -0.19 10 -0.18 11 -0.11 12 0.57 13 0.18 14 0.48 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.17 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.15 36 0.15 4 0.33 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.24 7 -0.2 8 -0.18 9 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 5 4 6 7 8 9 rings 6 17 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings 6 29 30 31 32 33 34 rings 6 4 7 10 11 15 16 rings 34 0 0 0 0 0 0 0 1 1