24415312 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 17 16 8 8 8 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 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 7 7 7 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 22 22 24 24 25 26 26 27 28 28 29 29 30 30 32 32 32 33 27 14 18 10 20 11 32 23 15 18 23 26 44 31 12 13 16 11 17 12 34 17 35 15 21 22 19 36 37 19 31 23 38 39 24 40 25 41 25 42 43 27 28 29 30 45 33 46 33 47 48 49 50 51 1 1 1 1 1 1 1 2 1 2 1 1 1 3 2 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 16 9 36 19 18 31 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 7.4919 -5.6966 2.6842 0.7201 4.6141 -5.5881 5.6704 -2.7863 -1.2188 1.4013 0.4156 -0.8945 -0.2332 -7.1062 -6.8569 -2.5993 1.0768 -4.8981 -3.5648 3.6911 -8.3435 -7.8841 4.7015 -9.3429 -9.1182 6.7746 7.6746 6.9526 8.7528 8.0307 -3.1068 -0.3446 8.9308 -1.7009 -0.471 -2.8373 1.8313 4.2145 3.2752 -8.526 -7.7193 -10.3079 -9.9073 5.5947 6.3074 9.4632 8.1708 0.0767 -0.7443 -1.1241 9.7703 -0.8407 -1.2053 1.8516 3.7331 0.3535 -0.1399 -0.0004 0.6089 0.6382 1.462 2.406 1.9942 -0.3059 -1.3132 -0.684 0.2041 0.106 -0.3545 0.0562 1.3417 -1.9117 -0.654 0.5105 -1.868 -1.2478 -0.8186 -1.263 -1.1797 -2.0683 -1.9852 0.3701 4.6332 -2.4293 2.6835 -1.3663 -0.0039 -0.6409 2.2017 0.7514 -2.3977 -0.1722 -2.3252 -1.2235 0.2297 -0.8825 -2.4231 -2.2674 5.644 4.464 4.6087 -3.0564 2.8537 -1.4196 -0.403 0.1677 -1.5131 0.9268 0.5572 -2.8336 0.3274 -0.1619 0.1257 0.3702 0.0397 -0.4325 0.791 0.5863 -0.2051 -0.169 -0.3934 0.4691 -0.7199 1.7591 -0.2997 0.2555 1.4796 0.2197 1.1884 -1.1158 0.8214 -1.4827 -1.744 0.4689 -0.5141 0.5996 0.0014 1.6266 -0.4367 0.9019 1.2955 -1.6734 2.7187 0.0531 2.2261 1.5458 -1.929 1.5637 -2.5222 0.4611 1.4746 -0.3004 -0.8 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01748C5000000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.4368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411983555022749504 10533779 47 16486703489351206582 10625338 86 13182746914154988131 10930396 42 14692569906048881835 11135926 11 18131063810594094863 11297750 10 18409439302190846188 11386260 185 15502665931356701454 11411753 29 18260822704830913348 11476731 38 18410018763194922196 11578821 258 9727365610836268915 12013929 2 18186517723376301147 12166972 35 17967254200374741004 12236239 1 17560246950676640625 12758862 56 18410571816720540083 12838862 33 14907903752643504969 13150687 139 12757149060838556664 13248334 5 18051975015231769200 13673619 4 18114178657797164005 13782708 43 18042402594490841121 14026016 60 15936678273976941986 14202775 3 18263648528268797147 150020 25 15213024872811313643 15183329 4 15357977820766438916 15198563 99 16370994201574409591 15350500 55 11240002256472681519 15419008 145 17917438597232916001 15461852 350 14707211028754468387 15685185 35 8430305827727711587 16991971 28 18408042918106458954 1754908 1 16845290557427381875 1754911 235 12468638330749657259 1818759 1 18410015433598507994 19301679 30 18272658909323391460 19302320 297 13686289193987508434 19841028 212 18335984255022315176 20105231 36 17168147871433389563 2026 5 18334573487162960394 20771845 65 18410577305985162716 20982279 24 18114479876232431450 21130935 74 18057039332008626995 21267235 1 18410014329696616616 21365058 113 17531248404698362221 21781051 124 17749112209798819074 21792961 116 18334287627055555261 21927370 108 18411985736992489897 23576562 1 12468940735386870299 25242607 90 18272081712688902410 306946 40 13542471913369758763 3383291 50 18410852157916347586 3986486 107 14057000486968592974 406291 66 18411138034627056242 4169191 19 9799699203513611019 4403749 210 10303803307464727037 45377200 153 15647628877700227921 5219985 9 18413674620853724280 54039377 194 18408888425573811462 5470011 282 17240491333782671222 57527293 21 17131258177931752948 9953998 17 15770051731281859607 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 652.29 33.5 3.14 1.77 4.39 4.02 0.09 -36.7 8.18 1.95 0.1 0.67 -0.56 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1402.756 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 6 72 95 19 42 5 38 83 25 22 98 66 57 43 35 17 70 80 58 14 73 20 68 48 65 10 88 94 60 51 67 93 82 53 21 99 63 87 15 50 39 62 56 61 36 96 8 9 13 76 92 97 69 41 27 47 79 74 78 31 49 7 18 64 33 44 59 4 75 29 24 26 89 30 12 40 71 28 85 37 16 54 90 81 34 86 84 45 23 52 55 3 77 91 1 46 2 32 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.18 10 0.08 11 0.08 12 -0.15 13 -0.15 14 0.04 15 0.23 16 -0.18 17 -0.15 18 0.33 19 0.11 2 -0.08 20 0.34 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.12 27 0.18 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.49 32 0.28 33 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 6 -0.57 7 -0.55 8 -0.56 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 2 6 14 15 18 rings 6 14 15 21 22 24 25 rings 6 26 27 28 29 30 33 rings 6 9 10 11 12 13 17 rings 33 0 0 0 1 1 0 0 1 2