77991 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 8 8 7 7 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 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 15 17 17 17 18 18 18 12 16 16 5 10 11 15 16 17 6 7 19 8 9 20 21 22 12 23 13 24 25 26 27 28 29 30 14 14 31 32 18 33 34 35 36 37 38 39 40 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 3 7 6 19 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 -1.6626 -1.6859 3.2616 -3.4814 3.2053 1.9643 3.3779 0.7161 2.052 3.2254 4.4644 -0.4108 0.8914 -0.3568 -4.1215 -2.2315 -4.225 -4.9829 4.0725 2.699 4.4047 3.1522 0.6266 3.0161 2.273 4.0394 3.3142 4.5935 5.3754 4.3973 0.9593 -1.2603 -3.3573 -4.7222 -5.1955 -3.6901 -4.3735 -5.7782 -4.3883 -5.4518 0.3976 -0.7248 -1.3728 -0.9374 -0.0324 0.7099 -0.1928 0.2003 1.9138 -1.2593 -2.0714 0.9083 2.608 2.0985 -0.5999 -0.448 -1.8353 0.6376 0.5524 -0.9445 -0.4464 0.7544 -0.7359 2.3249 -0.8594 -0.6375 -2.2503 -2.9986 -1.4771 -2.4032 3.5454 2.6386 -0.4153 -1.4509 -1.3885 -2.023 -2.7873 0.4765 1.4939 0.9013 -0.5173 1.5073 0.0957 0.0442 -0.5166 -0.1521 -2.0381 -0.5097 0.547 1.549 -0.3426 -0.1586 0.8883 0.5306 -1.2231 0.4396 0.9162 -1.0599 -0.1747 -2.4584 -2.3224 -2.5443 -1.0529 0.8343 1.9123 1.9403 2.01 0.23 -0.2052 -1.3837 1.4327 0.7952 -1.9849 -1.562 1.1489 1.8507 0.3983 -0.3248 -0.7247 -2.0129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000130A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.2616 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 7925907084493735846 11405975 8 18341894130316990473 11543360 7 16805612511406350679 11796584 16 18113333089756890922 12363563 72 18343024359018110950 12403259 118 12031784734467377131 12553582 1 18271822206359212302 12707595 3 18342463663732577054 12824470 246 18115588137103461018 12892183 10 14045744789959500590 13134695 92 18130218358924133117 13296908 3 18263641921848329373 14252887 29 17917716820544316620 15848700 24 18201434761962389940 16752209 62 18264489494604451922 17134986 127 8502366750718598616 17349148 13 17060338561142370951 1741750 31 7925613498104460692 1798214 55 8358252640389708190 18186145 218 17967521398795340829 18222031 100 17704354363975247028 192875 21 17703788132967433049 200 152 18335704910191244286 20281475 54 18335430083702445529 20369508 70 18411128160565911960 20626108 58 17702077331487407415 20645477 70 18201153364384729125 20671657 53 18341617031294938257 20832881 197 18410293580085860241 20871998 22 18272934921038293992 21250096 35 18412258411200908818 21501925 9 18131062745040849192 23419403 2 17415808397774523329 23526113 38 17895767325273727201 23559900 14 18259979396765675580 3004659 81 17968094188313381694 314173 85 17989495086656697780 32948 21 18114174208036660181 5281201 14 18261955271106572261 59682541 52 18265873840659653839 7615 1 16773247309123106537 76465 3 18272364278534558703 7808743 9 8789727395972329886 7970288 3 18343303639283436414 81228 2 17913498930505278608 81539 233 18123184877630737840 8988823 20 15984522473806760329 94968 8 18336836376454797730 960060 61 18187364345826345863 9709674 26 18117274963960502907 9841814 1 18343581863079790056 9882013 296 11671776096408113023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 348.73 9.3 2.31 1.43 6.34 0.8 0.18 -5.88 2.16 -1.17 -0.81 -0.29 -0.29 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 704.126 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 116 104 26 122 110 53 27 65 89 62 56 124 97 66 165 13 119 52 138 134 113 146 123 70 101 164 54 166 150 105 86 61 78 132 161 120 31 117 77 151 15 108 46 163 93 36 23 16 145 40 148 20 144 35 137 51 48 22 75 85 142 121 49 25 99 140 109 79 87 111 107 126 115 160 90 24 11 159 32 43 127 60 57 92 5 95 129 42 69 136 125 88 91 135 100 18 114 155 167 45 67 71 63 59 112 133 102 64 98 153 58 68 139 47 94 81 154 118 147 10 9 4 50 39 157 131 28 2 128 74 8 29 17 76 96 19 3 30 82 143 149 72 12 141 7 55 38 103 106 34 21 152 44 130 84 83 158 73 37 6 41 14 33 156 80 162 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.23 10 0.27 11 0.27 12 0.08 13 -0.15 14 -0.15 15 0.3 16 0.78 17 0.3 2 -0.57 23 0.15 24 0.15 3 -0.81 31 0.15 32 0.15 4 -0.66 5 0.41 6 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 3 cation 6 6 8 9 12 13 14 rings 18 1 1 0 0 0 0 0 1 1