9913716 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 8 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 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 34 34 34 35 36 37 37 37 16 24 12 54 12 21 8 11 41 26 29 55 29 36 9 12 38 10 39 40 13 14 15 17 18 42 19 43 20 21 18 19 22 44 45 46 23 47 25 23 48 49 26 50 51 27 28 52 53 30 56 31 57 32 33 58 33 59 35 60 61 35 36 37 62 63 64 65 66 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 8 5 12 9 38 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 2.1832 -3.5114 -2.3038 -2.0366 -3.3603 4.2023 5.0167 -3.7805 -3.3834 -1.8938 -4.0852 -3.1105 -1.3348 -1.1133 -3.6449 0.8403 -5.3042 0.0414 0.2629 -4.3919 -2.3921 -6.0513 -5.5951 3.0094 -1.4962 4.3631 -1.8701 -0.3307 5.2589 -1.0327 0.5067 6.558 0.1556 7.3949 7.6287 6.0824 8.5181 -4.8559 -3.8896 -3.7296 -2.4477 -1.9458 -1.5507 -5.7129 0.4855 0.8437 -4.1974 -6.9928 -6.1984 2.5699 3.1412 5.0019 4.8161 -3.0753 3.2722 -2.6498 -0.036 -1.2828 1.4336 6.7768 0.8126 8.6402 5.8358 8.8985 8.1976 9.3387 2.6621 4.0997 2.2957 -1.3919 0.7114 1.2574 -0.9075 2.0987 2.7581 2.7323 -0.3091 2.8054 1.657 3.7843 -1.649 2.6849 -0.0292 1.6332 3.7604 -2.6643 -1.9973 -1.0445 -2.362 3.3186 -3.0764 2.6312 -3.7638 -3.3425 0.3784 -4.7725 -4.3512 0.8428 -5.0662 -1.3378 -0.0278 -1.7247 -2.2938 2.1908 2.2777 3.8003 0.4934 0.8353 4.6368 0.9743 0.7929 4.6135 -3.7218 -0.8114 -3.1571 3.2827 4.3643 3.1783 2.6632 4.5557 0.8947 -3.504 -2.7992 -5.3022 -4.5783 1.857 -5.8446 0.3244 -2.7332 -2.229 -3.3238 -2.0802 -1.5013 2.0072 2.6663 1.8644 0.7453 -0.0679 0.5029 0.7374 -0.5882 -0.8322 0.1584 1.8996 -1.5041 -0.3805 0.1858 -1.2818 -0.4922 -1.7303 -0.607 -0.4117 0.8443 -1.0897 -1.0494 -0.5411 0.3343 -0.4838 -0.7978 1.0159 0.1059 -1.2743 0.5395 -0.1338 -0.6056 0.4402 0.0367 0.6582 0.6304 0.9292 -1.4347 -0.6078 1.1289 -1.8657 0.1301 -0.5588 -2.257 -0.2689 -0.2554 -1.5783 -1.478 0.4648 -0.8416 0.2189 -1.4819 2.7583 0.1082 -1.496 1.9081 -2.1892 1.0583 -0.4504 -0.9823 -0.1461 0.9756 1.6545 0.4407 -0.063 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0097457400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 144.1515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.03 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 18335968857691529626 10305334 12 18269556048543833253 11763389 116 18335974268912596518 12355185 1 17987497364418508197 12522641 33 17753876231085749549 13165053 137 18262797363474363235 13347071 3 18270119144879810742 14068700 675 18271239529979605509 14950920 106 18202004330814726064 15001296 14 17897434210845474808 15297060 5 18201722795370058113 15320467 1 18408601470519972358 16628084 112 18190741041226451575 19301676 85 18263357165026949223 20764821 26 18264230044330773052 21703447 108 16541859742654424983 229767 44 18410017632642446850 354706 109 18268124557529715256 6371009 1 18410291423828024918 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 723.02 17.17 7.55 1.57 39.71 3.38 -0.58 6.4 -1.62 -3.42 0.65 -1.57 -0.97 -3.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1566.601 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 87 205 45 187 130 196 90 155 84 158 31 177 132 131 206 76 186 192 77 194 57 40 60 48 88 191 125 140 161 83 174 126 73 99 66 181 185 119 183 44 53 105 150 81 64 159 70 54 167 58 120 121 182 139 34 207 160 154 190 184 162 78 189 72 163 12 108 29 5 118 74 9 71 107 59 111 133 13 49 173 65 25 199 100 75 3 102 195 8 79 43 56 129 95 148 175 109 124 208 23 106 112 198 172 156 96 180 42 171 63 115 21 144 80 136 113 20 7 117 138 166 210 18 176 103 67 94 193 39 91 104 127 151 179 143 197 10 178 110 114 157 149 188 122 86 147 165 101 92 200 145 85 51 33 209 46 50 17 47 62 11 169 82 170 97 4 128 135 204 123 68 164 26 30 141 14 24 134 203 152 52 38 142 201 28 137 98 93 2 27 15 32 89 22 41 146 153 36 69 55 19 37 168 61 116 35 16 6 202 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.36 10 -0.14 11 0.1 12 0.66 13 -0.15 14 -0.15 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.4 22 -0.15 23 -0.15 24 0.28 25 0.09 26 0.37 27 -0.15 28 -0.15 29 0.41 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 0.16 37 0.14 4 -0.57 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 54 0.5 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.87 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.62 8 0.43 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 3 2 3 12 anion 3 6 7 29 cation 6 10 13 14 16 18 19 rings 6 11 15 17 20 22 23 rings 6 25 27 28 30 31 33 rings 6 7 29 32 34 35 36 rings 37 1 1 0 0 0 0 0 1 8