4135665 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 69 70 71 16 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 27 28 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 37 37 37 22 35 36 13 14 16 17 9 10 11 12 15 16 17 18 19 12 38 39 13 40 41 14 42 43 44 45 46 47 48 49 17 50 51 20 21 52 53 22 54 55 23 24 28 29 31 26 56 27 57 26 27 30 58 59 32 60 33 61 37 62 63 34 64 36 65 36 66 35 67 68 69 70 71 1 1 1 1 1 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 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 -2.469 -6.9822 6.1303 -0.0024 -1.3277 3.5008 0.6414 -2.902 2.5274 4.5562 4.0938 1.6014 5.5654 5.1147 -0.6255 0.8141 -1.6341 -3.9811 -3.24 2.0922 -4.7817 -2.91 3.1602 2.2357 4.5153 4.3717 3.4472 -4.4111 -5.8957 5.8098 -2.9059 -5.1544 -6.6391 -2.536 -2.2715 -6.2684 6.76 3.0198 1.9047 5.0741 4.153 3.3184 4.5861 1.0664 2.1601 6.3841 5.1083 4.6424 5.6009 -1.0044 -0.4438 -3.5398 -4.6322 -4.3121 -2.7385 3.0579 1.41 5.1964 3.5469 -3.549 -6.2042 6.2965 5.6275 -3.1499 -4.8668 -7.5077 -2.4667 -1.9712 6.3207 7.697 6.997 4.1428 -4.0284 3.0308 -2.0233 -0.5264 2.1111 -0.1332 0.7907 1.418 1.1901 3.2486 0.5656 1.9386 3.9482 0.5595 -1.4176 0.2166 0.5556 1.6659 -2.1029 -0.6666 3.1012 -1.9292 -2.9264 -3.402 -2.5787 -3.576 -1.9104 -0.5585 -4.0976 3.7497 -3.0461 -1.6941 5.1199 5.4663 -2.938 -3.2638 0.8367 2.1562 0.7577 0.3667 3.9708 2.903 1.1884 -0.1683 1.2684 2.3105 4.3894 4.7579 0.2177 1.6365 0.4286 1.4351 1.5903 1.3285 -1.2956 -3.0675 -2.4344 -4.2132 -2.011 0.4037 -4.3403 -5.0611 3.2837 -4.0145 -1.6102 5.8158 6.4333 -3.0426 -3.8059 -2.3109 -1.8941 -0.1253 0.9156 -1.7197 1.2961 0.3316 -0.4648 0.2152 -0.5098 0.7756 -0.3852 0.3453 1.6416 0.5075 -0.7223 -1.0263 0.3598 1.1715 -0.9004 -0.7773 0.8259 -0.6084 -1.6576 0.3395 -0.3043 -1.4211 0.5759 1.3369 -0.0067 -0.0516 0.6069 1.0156 -0.328 0.4809 -0.8257 0.1832 0.804 -1.2964 -1.0328 -0.0907 1.3723 -0.6654 -1.3036 1.0737 0.9297 1.923 2.5667 1.3938 -0.046 -1.6896 -0.7602 2.168 1.2386 -1.1124 -1.8111 -2.5347 1.0321 -2.114 1.4505 1.9903 -0.4053 -1.0046 0.4408 1.5522 1.4142 -0.9743 1.3067 -1.2041 1.7826 0.9661 0.3186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003F1AF100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.9997 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18339361872822394633 10169797 241 18267608912320419414 10290309 65 18342446089587297488 10940486 97 17899431787139173333 11963148 33 18268143352101523543 12107698 1 18338801104691169683 12202916 173 17970901400217432937 12608794 3 17480600251493793896 13560911 23 18121485874425016898 14068700 686 18341615935999546153 14415360 78 17613707125005290021 14910700 183 17980481487880074225 15336146 87 18409168788312462254 15448158 91 18269011824448148231 15911013 46 18188772734644518627 18393751 57 17909536599836731360 19309040 13 14761244521403706881 21133410 171 17683477924574554347 21703447 108 18408884018673816418 22311459 1 18050853518398413035 23559900 14 18265048042116109753 25019877 29 17344924128935973901 3411729 13 18271529809750380550 4144715 1 18122914131408213206 469060 322 18055333989394682493 5104073 3 18200609037731562259 613672 6 18041851739308082083 6700243 42 17768288684856456431 7399639 24 18413109484830358845 9961470 85 18195520398617989208 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 725.47 17.15 8.05 1.4 0.28 6.15 -0.23 -12.98 3.83 -0.14 -0.31 0.3 0.21 3.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1518.555 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 414.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 47 83 98 66 61 131 32 89 12 137 71 90 143 31 104 49 58 59 70 19 41 16 62 39 136 134 55 97 24 120 127 45 74 145 28 51 44 63 69 87 8 106 112 3 54 33 121 114 80 122 86 57 115 82 141 102 135 30 23 60 125 81 84 9 34 20 73 35 79 56 138 113 42 124 5 94 67 52 40 107 53 144 77 76 26 22 101 111 142 118 116 129 85 140 21 126 36 119 99 29 48 108 88 14 11 6 43 50 109 25 75 65 27 68 95 18 46 38 132 13 10 72 2 93 100 37 15 128 7 117 92 139 130 91 123 4 78 103 96 110 17 105 133 64 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.08 10 0.27 11 0.27 12 0.3 13 0.28 14 0.28 15 0.36 16 0.54 17 0.57 18 0.44 19 0.48 2 -0.19 20 0.09 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.11 36 0.19 4 -0.57 5 -0.57 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 -0.66 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 37 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 22 31 34 35 rings 6 20 23 24 25 26 27 rings 6 21 28 29 32 33 36 rings 6 3 6 10 11 13 14 rings 37 0 0 0 0 0 0 0 1 1