38058 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 8 8 7 7 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 15 19 6 7 10 8 9 13 12 14 41 8 24 25 9 26 27 28 29 30 31 11 32 33 12 34 35 36 37 38 39 40 15 17 16 18 20 19 42 19 21 22 43 23 44 23 45 46 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 1 1 2 1 1 2 1 1 1 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 -1.7746 -2.901 3.3997 5.4763 0.0577 3.9149 4.4386 4.4384 4.9612 2.9025 2.2655 1.1003 5.9716 -1.0918 -2.0363 -3.3039 -1.4066 -3.6073 -2.6637 -4.2087 -4.8125 -5.4094 -5.7109 4.7153 3.1123 4.0531 5.2728 3.6038 4.854 5.7643 4.1601 2.1692 3.7138 2.9925 1.8843 1.4513 0.704 6.7774 5.1836 6.3961 0.1447 -0.7467 -3.998 -5.0686 -6.1102 -6.6463 1.8698 -1.8371 0.6272 -1.3284 1.4388 0.3728 0.3625 -1.0623 -1.073 1.9966 2.2129 1.2605 -2.6987 0.7178 1.0179 0.2624 -0.2168 -0.7064 -0.9909 0.5233 -1.4143 -0.184 -1.1505 1.081 0.5096 0.4471 1.0701 -1.7693 -1.1926 -1.212 -1.7808 2.2001 2.7238 2.1624 3.2432 0.2222 1.4814 -2.8784 -3.4408 -2.8707 2.1785 -0.463 1.272 -2.1726 0.0196 -1.6994 -1.3807 2.2988 -0.1748 -0.6453 0.5931 -1.5258 0.8278 -1.6488 0.7055 -0.0582 1.3158 1.5755 -0.7615 0.5771 -0.5378 -0.605 1.4825 0.352 1.4456 -1.6413 0.277 -1.7145 -0.7571 -1.7797 -2.2608 1.8478 0.7284 -1.5459 -2.6553 1.4395 0.9595 -0.847 -0.195 2.1323 1.3411 1.5865 2.5744 -0.0411 -0.5897 -1.7568 -0.0961 2.3085 -2.4003 1.0119 -2.5189 -0.8161 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000094AA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 13110700310874592412 10670039 82 16298376925251448308 10730089 88 18113620075345122477 11991303 11 17911539609375042841 12363563 72 18201166472999664000 12390115 104 17822842093094479445 12523318 42 14117801310587998135 12596602 18 15554446310174391626 12839892 36 14476974397535931773 12892183 10 13542473025069799228 12925494 130 13109312679776714827 12954195 1 18188765046848075213 13533116 47 17274818111975367408 13692114 37 15981761458681950809 13782708 43 18199184174015842927 13828863 39 9150588215946300002 13914758 101 17203891847759259657 13955234 65 17701527640098477480 1420 369 17489591147484259708 14251740 57 16343433834348574196 14251764 75 11386666112945217286 14341114 328 13614226097705537594 14528608 73 14273452595731004461 14848178 5 17847059986734371118 14910302 57 18187074079051469484 15183329 4 17313100830648526054 15188451 53 16128369363701980991 15475509 8 18186801370963320949 15510800 12 18411703150067687874 17349148 13 17203615912182357591 17857418 61 16773794831305898533 17870717 6 17967252001171688395 1813 80 17203615907993489760 19377110 9 15626215841077199202 20645477 70 18271523195289566464 21315764 119 17604144818248244807 22061861 79 18410853287032991775 22849339 104 17241049928592158811 23366157 5 16011247100768884219 23559900 14 17967812790450864716 3004659 81 17167850959921976736 3298306 158 18187076256674430603 34797466 226 17822571741344457093 3729539 64 18339359669620554047 3886686 26 14761015496577364519 44062 13 18198909115002665868 56616090 284 18260825995086337769 6034566 193 12252197276266798379 633830 44 13767926832125760240 6608658 132 15502648270102656797 7808743 9 8862069742378902354 7970288 3 17988927721925926270 960060 61 18334580178578894284 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 14.91 2.23 1.89 5.77 0.08 -0.24 10.5 3.96 3.19 -0.14 -1.39 0.2 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.715 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 54 43 62 39 25 29 41 9 31 24 61 72 1 79 15 82 89 36 84 6 80 37 58 7 22 78 52 38 17 63 45 69 10 46 32 83 18 91 4 92 34 27 94 59 28 65 75 73 93 57 26 20 74 64 33 77 48 56 5 70 76 11 42 16 44 40 51 81 55 35 85 14 21 66 90 23 8 12 13 88 47 68 86 50 49 60 67 53 3 19 30 87 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 0.27 12 0.37 13 0.27 14 0.11 15 0.47 16 0.09 17 -0.14 18 0.09 19 0.47 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.81 4 -0.81 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.87 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 14 15 16 17 18 19 rings 6 16 18 20 21 22 23 rings 6 3 4 6 7 8 9 rings 23 0 0 0 0 0 0 0 1 3