53384783 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 16 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 19 20 21 21 21 22 24 24 25 25 26 26 27 18 22 14 23 7 8 12 13 14 42 16 23 46 9 28 29 10 30 31 11 34 35 11 32 33 36 37 13 38 39 40 41 15 17 19 17 18 43 20 20 44 45 22 23 24 25 26 47 27 48 27 49 50 1 1 2 2 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 1 1 2 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 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 -4.344 1.9941 -4.8635 5.7885 2.4215 -2.9651 6.2828 6.2129 7.8098 7.7375 8.3224 4.3313 3.8611 1.5699 0.1414 -2.1473 -0.7646 -2.6177 -0.3249 -1.6966 -4.8115 -4.9242 -4.2327 -5.3135 -5.5343 -5.9114 -6.022 5.98 5.8543 5.7864 5.8786 8.1597 8.0275 8.1507 8.2367 8.0382 9.4167 4.005 3.8407 4.158 4.2715 2.035 -0.396 0.3373 -2.0383 -2.5262 -5.2394 -5.6372 -6.2925 -6.49 1.5418 1.414 -0.0957 -0.4878 1.0392 0.5323 -1.8579 0.0497 -1.9093 0.0605 -1.328 -0.4477 0.9758 1.257 1.2694 0.895 0.9189 1.2975 1.6276 1.6537 -0.6942 -0.0993 -0.0208 -1.9896 -0.8104 -2.6908 -2.1009 -2.2271 -2.5375 -0.5384 1.0828 0.7621 0.421 -2.9457 -1.3469 -1.9883 -1.2784 -1.0599 -0.8723 1.6678 1.3508 0.847 0.6321 1.9421 1.9816 0.6405 -2.4691 -0.3688 -3.694 -2.6423 -1.0099 1.2967 2.8142 -0.4602 -0.9513 1.7103 -0.6557 0.8401 -0.5833 0.9616 0.7293 -0.5793 -0.84 0.1379 -0.1332 0.6176 0.8674 -0.6403 -1.3915 -1.6402 0.574 -0.6842 1.7576 0.7791 -1.7282 -0.2669 -1.5213 -1.6432 0.0927 1.6637 0.9748 0.2308 1.9551 -0.6866 -1.4235 1.5578 0.7173 -1.4311 0.3066 -0.0475 -1.7844 -1.8692 1.8514 -2.1926 -2.6202 2.6223 1.7525 -2.7173 -0.1013 -2.3382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E964F00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.3313 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14836408025193362336 10369192 42 8718828713023094041 10554248 39 12468625111457271552 10674148 151 18113610184964121365 10763959 59 10665238051291736430 10930396 42 15913054223183076539 11135926 11 16081366315229995376 11393246 34 18334857212242857871 12082328 90 11314313844868272216 12403259 118 16056892338064329713 12596602 18 16845579690715546042 12760667 363 18261115170601780689 12895837 130 11314297361717674447 13668630 136 18411135806430599390 13782708 43 18408040719468168924 14849402 71 16629952356980249528 14856354 85 14548724136433451756 15021287 119 16415471666546186176 15183329 4 14996281410140455768 15352257 5 18342455933345793202 15510800 12 18261957457102877891 15519825 34 17632285822293145334 17093844 174 17989486291012458409 17780758 139 17346883351777735883 18603816 31 18338243756045340931 18927931 339 17749113283793583517 190975 80 18131066052851138026 19377110 9 16845574236096530268 19958102 18 16443060608310376954 2026 5 18334856104126328674 20567600 247 18409444770010261338 21307412 95 17676772071706692507 21424621 283 10159710104645158620 21623969 137 18060420188630338062 21637258 2 18412825810809105076 21792961 116 15502374526394489761 23379529 103 17536321684941065131 23389318 12 18260270793949887582 23522609 53 17983894247493090032 23559900 14 17023188291764201717 2747138 104 17775002363512367400 2838139 119 7925909270816627822 3383291 50 18272370905627833926 3663271 9 17060340700089117362 392239 28 16630245917741423927 4938544 92 17346046567462997137 504579 68 16008742498942817600 5104073 3 15697453130230771174 5718773 13 18410291445102316902 6608658 132 13479122471864769479 6691757 9 13973674036078955212 7226269 152 10375876272710084711 9689198 14 9511463351061897006 9953998 17 16988851557725731547 999808 66 18272367572716550134 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.82 23.52 2.31 1.8 43.15 0.93 -0.65 18.34 0.08 -1.78 0.74 -2.54 -0.01 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.711 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 75 9 74 84 93 37 26 17 25 103 85 45 56 44 60 53 67 34 36 18 71 7 58 11 83 50 10 38 106 89 24 51 80 87 88 77 76 52 47 100 57 62 96 41 20 94 30 2 31 79 101 29 39 72 86 19 69 48 21 32 73 14 63 55 40 92 54 64 107 28 35 8 12 91 68 27 65 97 22 33 46 15 1 70 5 108 102 82 42 16 3 99 90 105 13 95 23 61 43 6 78 98 59 104 81 66 49 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 12 0.27 13 0.3 14 0.54 15 0.09 16 0.12 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.1 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.81 42 0.37 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 6 4 7 8 9 10 11 rings 7 1 6 16 18 21 22 23 rings 27 0 0 0 0 0 0 0 1 4