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25 8 28 1 1 26 20 50 29 57 31 2 1 28 25 55 30 58 32 2 1 31 29 59 33 61 35 2 1 32 30 60 34 62 36 2 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 -0.6029 -1.5303 -1.2936 1.3622 -1.967 1.2965 -3.2513 3.5634 -0.5144 -1.2631 -0.6326 0.7353 0.2378 -0.245 -0.6316 1.5946 0.8453 -1.1784 -1.337 -2.7204 0.3322 -0.0952 1.3624 0.5587 2.865 -3.4534 0.3774 3.6064 -4.4596 4.8817 -5.2019 5.5639 -6.2107 6.837 -6.9839 7.5523 -1.1834 1.2461 -0.8245 -1.2965 -2.3783 1.9808 0.9603 2.0074 1.6125 0.1322 0.5131 -0.8801 -1.3926 -3.2579 0.1938 -0.1472 1.4564 1.485 3.1121 2.9932 -4.7067 5.45 -4.9153 5.0027 -6.5059 7.408 -8.0427 -6.8933 -6.6333 6.9195 8.4333 7.8846 0.8901 -2.29 3.3119 2.8196 0.9375 -2.3188 1.7375 1.4051 -0.3113 0.7524 2.1834 0.3621 1.4578 -1.6616 2.4301 1.0191 2.0983 0.4367 3.3378 0.739 -1.438 -0.4513 2.2096 -2.6184 0.7275 -0.5466 -0.2051 -0.3159 -0.8701 -0.6598 -2.1054 -1.7108 -2.44 -2.0587 -3.7124 -3.1412 -0.5808 -0.3854 4.2829 3.2274 3.4943 2.7923 2.9085 1.5118 -2.3499 -2.6616 -3.643 1.5973 -3.1257 -1.1319 0.832 -0.8604 -0.3574 -2.1582 -0.8492 2.0652 -0.2259 -0.1546 -2.7818 -2.2331 -1.7695 -1.5431 -3.4908 -4.2892 -4.3375 -3.616 -2.7297 -3.9137 3.1058 -0.4842 1.856 -1.5017 -2.78 -2.141 0.4387 -1.2137 0.4355 -0.4659 -0.2148 1.1169 2.1086 -0.2999 1.3133 0.0627 -0.6583 -1.9758 -0.9356 -0.0423 -1.6813 -2.484 2.8188 0.5991 -0.2299 -0.2116 -3.8838 0.4582 0.6117 0.2148 0.4891 0.9382 1.3069 0.6997 1.1903 1.4393 1.2671 1.7238 -0.712 -2.0236 -0.6509 2.1289 3.5619 3.3643 0.6696 1.6079 0.2095 3.713 -0.9627 -1.1004 -4.1856 -4.586 -3.9865 -3.0783 1.2611 -1.6358 1.4519 -0.5621 -0.3124 1.7091 2.1106 -0.0688 1.0253 2.1159 0.3631 2.1958 1.9412 0.7391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A744A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.2508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.095 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17987254381239611628 10863032 1 17974579296561316541 11578080 2 17028522851725013356 12035758 1 17275386525201464258 12422481 6 17560805381454204310 12788726 201 18059029353339222392 131258 38 17905032999882144131 13140716 1 17345462855014829720 13782708 43 18259702319677551875 14068700 675 18260269646429176410 14713325 29 18117550730746465476 14955137 171 17489877058713989035 15324884 4 18122871405058137625 16945 1 18060416893636346596 19319366 153 17979078515818261540 19958102 18 13046509658699808290 20691752 17 9581034979622198783 20771845 140 17274278256752920871 20905425 154 17987813903513660413 3380486 77 18267324172861491366 392239 28 18338808831295241563 4112364 45 13829567721706200803 465052 167 18337398261172148007 469060 322 18189344476537783290 484985 159 17897433996376580838 5265222 85 17774995788144329502 57527358 35 18113057146677180101 9896288 288 17986394378014496794 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.91 11.59 4.06 2.79 6.49 0.49 1.3 18.94 -6.73 -1.47 -1.38 -0.01 -0.95 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1493.617 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 13 12 7 6 15 11 9 8 5 16 4 10 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.68 10 0.12 11 0.12 12 0.14 13 0.34 14 0.42 15 0.45 16 -0.12 17 0.49 18 0.49 2 -0.68 20 0.49 21 -0.06 22 -0.12 25 0.08 26 -0.14 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.29 34 -0.29 35 0.14 36 0.14 4 -0.57 48 0.4 49 0.4 5 -0.57 50 0.15 54 0.45 55 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.15 62 0.15 7 -0.57 8 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 35 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 9 10 14 18 21 22 rings 8 9 10 11 12 13 15 16 17 rings 36 6 5 1 5 5 0 0 1 9