24881674 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 10 9 4 9 31 5 6 22 7 23 24 8 25 26 8 27 28 29 30 12 14 12 13 15 32 17 18 16 33 16 34 35 19 36 20 37 21 38 21 39 40 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 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 -1.2796 -1.7058 -3.3311 -4.3982 -4.4249 -5.7701 -5.1642 -6.0591 -2.0734 0.0188 2.326 1.0306 3.3748 0.3025 2.6096 1.598 4.1436 3.6182 5.1554 4.6301 5.3987 -4.2685 -4.9992 -3.4306 -5.819 -6.5215 -5.7416 -4.4504 -5.8182 -7.1185 -3.4942 0.7983 -0.4812 3.6138 1.8187 3.9674 3.0284 5.754 4.8198 6.1865 -0.9748 -0.5102 -0.2321 0.2323 1.7528 -0.0964 2.1981 1.0257 -0.5657 -1.3344 -0.7338 -0.3743 0.2623 -2.6539 -2.0532 -3.0132 0.4901 0.9943 1.4501 1.9541 2.182 -0.2153 2.0611 2.2049 -1.0835 -0.0674 3.1111 2.412 0.7061 1.3016 -0.2846 0.6519 -3.4063 -2.3503 -4.0406 -0.0717 0.8293 1.6276 2.5242 2.9294 0.824 -1.4152 0.2171 -0.6345 -0.7237 -0.0578 0.5351 0.938 -0.2453 0.4501 0.0583 0.4305 0.0366 0.0976 -0.2945 -0.2748 1.178 -1.1257 1.1573 -1.1463 -0.0046 -1.6258 -1.6061 -0.7947 0.4127 -0.8566 0.3588 1.3392 1.9583 0.9241 1.2183 0.7078 0.1116 -0.5876 -0.5492 2.0923 -2.0244 2.0461 -2.051 -0.0207 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BAA0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.8592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17748832929824598777 10554248 39 17487048952616866509 10595046 47 18343016675912611463 10692045 39 18261940861612769906 11796584 16 13254790218493207317 12293681 160 17775289386948736170 12403259 118 17970065754500977850 12422481 6 17749376036681161060 12633257 1 16443628003533740238 12730499 353 18411146822215105251 12769317 202 18343291565950297992 12788726 201 16773239474965713057 12892183 10 14852148621156765070 12895836 83 17275098470424189293 13103583 49 10881670257381648055 13785724 45 17903064548505674218 13911852 28 8790622393794206144 13955234 65 18190744132965023659 14123256 34 9006784228025731416 14170010 4 18341892936416880458 14211702 104 9078527314947506449 14341114 328 16877663504269513428 14366163 111 17203607090340702234 14461889 52 18187372060363355595 14528608 73 18272931622371197541 15081414 286 18409172073540788365 15183329 4 15841561755691719265 15188451 53 13045944633812939153 15210252 30 18411702119017275504 15342168 16 18335422386910171830 1601671 61 18409445903654910472 17349148 13 12107795064585996465 17810953 82 18408323272518594172 17834072 32 18263926703923653212 17844677 252 18266466395648136941 17980427 23 17677053580536746063 18222031 100 8214147365045312186 19784866 34 18341609325939083890 20403669 9 9295294949350817265 21033648 29 18269547420555916040 21452121 103 18335415730038040314 21774942 28 17203050682319247320 22149856 69 18191330259605615355 2215653 11 11312054336215693537 22849339 104 15410313551862024061 23016692 55 9367353668944132792 23559900 14 18126844898173055987 245318 6 17533236381344521124 270888 7 18410855507811165136 2838139 119 18272360997258834472 34797466 226 16415194628671332881 350125 39 18337390423267873718 351380 3 9367351435303084968 3680242 22 18187362117139628832 4259306 186 11887959856052331316 474 4 18334858307348702803 5104073 3 18188493471928887243 5385378 56 18335978701988622250 543368 44 18202281416597921841 57724786 102 18041278863854005604 59682541 52 16773529789148525556 633830 44 18338513020171383815 76465 3 9583523109262253518 7808743 9 18337668723504246883 7970288 3 9006794080876296512 960060 61 12823292420569596656 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.45 14.78 2.83 1.1 12.46 1.08 -0.05 -12.87 1.35 -1.96 -0.18 -0.47 -0.34 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 83 103 90 78 27 40 81 55 86 80 74 62 69 91 99 21 79 45 104 51 85 84 16 108 15 9 59 52 77 76 101 82 65 39 97 107 25 67 36 56 34 49 31 46 73 18 96 33 48 87 92 35 14 20 98 72 106 44 24 63 8 94 105 38 41 58 60 89 88 53 12 102 23 75 10 3 7 13 19 26 70 32 68 61 42 54 57 29 93 17 5 95 47 71 11 4 100 43 28 22 66 50 2 30 37 64 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.23 10 0.08 12 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.73 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 9 0.78 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 5 1 2 acceptor 1 3 donor 5 4 5 6 7 8 rings 6 10 11 12 14 15 16 rings 6 13 17 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 2