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0.4285 2.1886 4.4122 3.5718 -0.1322 -1.549 -2.3241 -1.3168 0.7211 0.1819 3.3753 -3.3749 -1.9547 -1.2939 -2.2705 2.884 2.5661 3.7432 -2.4367 1.5937 -2.6818 0.9226 4.7109 -3.7655 -2.9409 -2.566 -1.7461 -1.5513 0.5707 4.5703 0.1166 1.1327 0.8935 5.4887 3.9939 -0.2137 -0.5835 1.843 -1.588 0.8703 -0.8481 -0.762 0.2849 -0.0823 0.1776 -0.4252 0.3332 -1.0647 1.3151 0.8975 0.2221 0.3193 0.5036 -1.0346 1.3045 -0.0553 -0.0581 1.8766 -0.3617 -0.323 -0.2867 0.118 -0.5549 -0.5324 1.4278 -0.9301 -0.4402 1.6896 -0.6684 0.6415 -0.5066 -0.388 -0.7254 -0.5209 -0.402 -0.4687 -1.74 -1.5185 1.0616 2.3363 1.97 0.8472 -0.271 1.9742 1.6834 -0.7506 -2.045 0.2094 2.6753 2.1162 -0.3633 -0.2681 -0.7575 -0.4581 2.7222 2.2598 -1.9577 2.7094 -1.4842 0.845 -0.5506 -0.3092 -0.922 -1.5177 0.2663 -0.3552 -0.4782 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039660FC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.7194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.319 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337953373491087013 10290309 65 17831878106129638408 10675989 125 18409730685513306724 11135609 187 18337389460652419681 11135926 11 18411136970446150205 11227688 84 18053653957667403399 11763715 3 17617401488232070519 12440605 4 18198362688305566945 12522641 33 18335982072688643005 12977781 61 17532109326518087787 1361 2 18409448085756565002 13617811 41 18340761636992621552 14028597 1 17844834610118771433 14117953 113 18410575098624063030 14725015 67 18188481377390716986 14784336 7 18201156649840123073 14918310 93 18040424495346459700 15001296 14 18408601487272469774 15082195 135 18339928121437643998 15320467 1 18410015468422106292 15351339 4 18411985754477950568 15400415 2 18265617774193221900 15439362 3 18335698365061836389 15444296 7 18060408119392759606 15815584 197 18193299570033969487 15890870 6 18337112367164466660 15927050 60 18123187063510667894 15961568 22 18122624947218706142 16067689 302 18339647845532204135 17852330 134 18191846982905547829 21133410 38 18200052675788370696 21344244 246 18410011065790471127 21792938 131 18342449344728694913 23559900 14 18269259198301452115 24771750 20 18261962941844063359 3383291 50 18268713994635757840 4017518 198 18269003149530848566 4149490 64 18187367645527228715 469060 322 18050570643019784570 5265222 85 17686347872432712621 6669772 16 18337674229652391967 6700243 42 17051350882335571902 99344 41 18338232768674601581 9961470 85 18267864072764652448 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 791.07 16.32 7.21 1.27 20.49 1.2 0.41 -4.59 -4.4 -11.26 0.51 -0.25 0.28 -2.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1721.657 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 436.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 42 119 89 81 97 91 76 44 99 116 13 31 80 75 100 110 63 43 30 49 101 66 57 71 108 98 96 23 26 9 79 94 114 74 17 123 107 58 53 122 46 45 115 33 70 113 40 117 105 104 51 68 50 15 92 59 47 3 102 106 29 87 8 56 86 27 11 18 90 73 24 54 5 22 111 125 84 28 4 36 112 20 62 121 82 72 25 103 69 95 60 21 88 67 38 32 118 124 78 16 83 120 37 35 77 61 41 93 12 64 39 109 2 19 48 85 6 55 65 14 7 34 52 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 53 1 1.45 10 0.03 11 -0.55 12 0.18 15 0.3 16 -0.18 17 -0.33 18 0.48 19 0.36 2 -0.19 20 0.36 22 -0.15 23 0.28 24 0.69 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.19 4 -0.65 40 -0.15 41 -0.15 5 -0.65 53 0.27 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.57 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 71 0.15 72 0.15 8 -0.66 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 10 16 17 21 22 rings 6 21 22 25 26 28 29 rings 6 27 30 31 33 34 35 rings 6 32 36 37 39 40 41 rings 6 8 12 15 16 17 18 rings 6 9 12 13 14 19 20 rings 41 1 1 0 0 0 0 0 1 2