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-1.3988 0.5225 0.2273 -0.5502 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D314500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.0396 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410575067942405528 10087517 78 18412545422485182327 10670039 82 18342171184981316315 10816530 145 17895474829716928847 10864689 126 17832994841088059212 10951579 204 18266198162351370380 11135926 11 15267071337200659078 11476731 118 18050851310780844600 11477941 20 17988348369549767597 12104220 1 18408881862568371046 12107183 9 18117831111266301274 12128747 34 18342741797736518966 13167372 99 18411419514843220130 13383665 225 18115043974302695212 14394314 77 18410296883507255745 14856354 85 18199750421945323255 15021287 119 17530973483783306580 15183329 4 18334007316257873506 15347590 135 17968106369157515779 15419008 145 18336255774766201424 155225 5 18339080367702155328 15604295 49 17986386901632560168 15876981 60 18339080509925992335 17913733 40 16298383539891805842 18603816 31 12396581905390831347 19309040 13 16484736342790076321 19611394 137 17898021372099665867 21033648 144 18201163135345780103 21236236 1 18412826906067911566 21927370 108 18265343987777508091 22956985 138 17108766774506814387 23523788 1 11597764821322657815 2838139 119 18411699907097827558 3418910 222 18192727849683359796 4144715 1 18336838550020233050 4197921 191 18188213216680638028 44555599 121 18261115214548362436 4487111 67 18265895752792162528 50677037 204 18336263569515392312 5372103 7 17606383360542860757 6036956 94 18261679169024069365 6201320 215 18272082756988603808 6299153 45 18335419011820452650 6608658 132 18341882026756577687 7808743 9 18340486660527470875 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.24 19.89 5.58 1.16 43.4 7.39 0.13 3.56 0.08 -9.44 -0.52 -1.5 -0.08 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1303.158 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 43 83 69 15 23 34 12 14 27 7 45 79 70 44 65 20 49 60 75 40 47 21 63 66 29 5 78 38 71 3 42 26 36 73 82 53 67 9 13 62 32 76 58 18 85 54 81 77 52 72 24 64 6 19 39 4 33 25 37 2 51 31 48 8 41 56 30 10 59 50 55 74 80 61 46 28 35 84 16 57 22 68 11 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 1.45 10 -0.43 11 -0.01 12 0.2 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.08 21 -0.15 22 -0.15 23 0.54 24 0.09 25 0.28 26 0.54 27 0.08 28 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.42 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.37 45 0.37 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.45 6 -0.53 7 -0.57 8 -0.76 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 11 13 14 15 16 17 rings 6 12 18 19 20 21 22 rings 6 24 27 28 30 31 32 rings 32 0 0 0 0 0 0 0 1 14