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3.2321 4.1355 0.6463 1.0102 4.5827 4.3521 2.704 2.4682 3.1009 2.6607 2.0617 2.8459 1.1504 -0.7729 -0.0269 1.7758 2.7244 -0.6762 -2.6006 -4.4699 -3.7843 -4.6349 -0.2904 1.4428 0.5832 -2.9612 -3.1757 -3.1621 -1.0377 0.4936 -1.0452 0.5704 -2.5558 0.6082 0.8479 2.6638 1.521 0.832 -1.9721 -1.3374 -0.4079 -2.3285 -2.0484 2.2127 2.9391 2.3424 2.6036 2.18 0.1162 -1.3314 -2.0475 -2.6517 -1.9971 -1.7231 -1.2746 -1.0067 -1.5832 -0.1659 -0.0289 -0.725 1.2473 -0.8963 -0.2744 0.9053 -0.8479 1.5115 -0.2416 0.9381 2.5351 0.871 2.6982 4.0217 2.657 1.6125 3.3451 1.781 3.4625 1.1324 2.7775 0.3703 -1.3245 -3.1255 -1.6954 -1.8761 -3.4486 -3.2059 -0.2156 -1.735 -1.1009 -2.1442 -0.6149 2.3328 0.9987 1.3754 -1.7666 -0.7426 1.9946 2.0192 3.5381 -0.1236 0.8468 1.4701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00531C9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.8259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.135 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18272378564160514857 10305334 12 18333735715289930059 10319688 67 17988650666723328809 10677351 27 18333736793590446254 11227688 84 16226314946305339224 11477941 20 9079108964781917567 11607047 191 17986398780799833697 117089 54 17170961640946483666 11763715 3 17605005877824449285 12655364 131 18194957445175559591 12788726 201 17766031624082320501 12988421 55 18127694825383523197 13383661 66 15793715562548169283 13560911 23 17988350546951045496 14950920 106 18341332300675352225 15320294 125 18262526892182531325 15444296 121 18131912659308808224 15799311 1 18113616764516291766 16114785 44 17275390885436827879 16993427 108 18051975011664321255 17852330 28 17024027038953200019 18603816 31 17531512222742043773 21033648 29 16774083968557500428 21133410 221 17131816677687094489 21814621 53 17632305536683254518 23522609 53 17972066809814080252 24180151 214 16674475078560352381 4366758 6 18268717122126959777 46194498 28 13768509603690856388 484985 159 18114169865940989591 5104073 3 18341891952663758580 5372103 7 8759200821447815993 563151 248 18261689090291774137 58260988 114 18260833743423507123 6009941 240 17846780672727584304 6691757 9 18343016653984445293 9896288 288 18271817825936000311 9981440 41 17060055913481489229 999808 66 16515692108774250512 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 737.5 21.93 4.96 3.23 49.77 3.22 -0.28 0.37 -16.49 -13.33 -3.11 -1.16 -1.4 -5.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1592.7 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 405.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 137 121 26 128 107 149 132 122 51 40 13 103 140 29 82 66 10 16 138 32 79 74 41 78 153 36 134 113 152 124 111 123 125 108 136 8 49 77 102 104 35 30 61 139 83 101 95 67 133 20 87 154 14 144 55 12 52 143 68 17 47 45 117 119 27 81 25 80 130 48 148 58 85 7 105 65 116 106 150 44 34 62 120 118 72 96 64 70 146 147 15 112 19 38 9 22 57 100 151 129 18 6 28 135 60 99 114 76 53 109 71 24 131 63 37 94 141 50 21 97 88 46 86 23 89 115 69 127 33 43 31 59 145 84 75 54 98 11 142 73 92 56 42 93 5 90 91 3 110 39 126 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.57 10 -0.71 11 -0.42 12 -0.23 13 0.3 18 0.57 19 0.36 2 -0.57 21 0.44 22 0.57 23 -0.14 24 0.32 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 0.56 31 0.46 32 0.05 33 -0.15 34 -0.15 35 0.08 36 -0.15 37 0.08 38 0.28 39 0.28 4 -0.36 49 0.37 5 -0.36 58 0.15 59 0.15 6 -0.36 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 8 -0.66 9 0.58 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 10 12 31 cation 5 13 14 15 16 17 rings 5 3 4 27 28 30 rings 5 9 10 11 12 31 rings 6 23 25 26 27 28 29 rings 6 32 33 34 35 36 37 rings 39 1 1 0 0 0 0 0 1 2