46861522 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 16 8 8 8 7 7 7 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 11 12 12 12 13 13 15 15 16 16 16 17 17 17 18 18 19 19 20 20 22 22 23 24 25 25 25 26 26 26 27 27 27 28 29 29 30 30 31 32 32 33 34 35 35 36 36 37 37 38 31 33 14 21 28 14 15 44 16 18 28 17 21 48 9 29 32 10 34 12 13 14 39 13 40 41 42 43 19 20 21 22 45 25 26 27 23 24 23 46 24 47 30 31 49 50 52 53 59 54 55 56 51 57 58 29 60 61 33 62 63 34 35 64 36 37 65 38 66 38 67 68 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 16 6 21 22 45 3 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 2.9196 -6.0587 2.7453 2.2743 -5.057 0.3608 2.009 1.3254 1.6017 2.4394 -7.424 -8.6006 -7.9558 -6.1058 -3.7183 0.883 2.9836 -1.0421 -2.8044 -3.2939 1.9747 1.3908 -1.4664 -1.9559 2.7346 2.8389 4.3942 1.1143 0.3918 0.5941 2.677 1.9766 1.3015 2.6857 2.0127 3.4902 2.8188 3.5447 -7.6327 -9.5744 -8.461 -7.3953 -8.4952 -5.2861 0.0761 -3.121 -3.943 1.3386 -0.7635 -1.6483 4.6668 1.7269 3.4526 3.1084 1.8085 3.4885 4.494 5.1445 2.8205 -0.1545 -0.2685 -0.4463 3.5041 0.9452 1.4508 4.057 2.882 4.162 -3.5421 0.7694 -1.071 0.3315 0.1289 -0.6898 -3.1995 2.9234 3.6562 4.6201 0.6413 -0.1262 -0.5356 0.522 -0.0721 -2.0285 -3.4643 -0.4773 -0.4673 0.1204 -2.0166 -2.5607 -0.6698 -0.0822 -4.8598 -2.4084 -3.4016 0.3976 1.7407 -2.6571 -3.0083 3.3924 -3.1748 4.4813 2.9836 5.2282 3.737 4.8388 1.6289 0.3454 -0.7733 -1.4625 -0.3374 -0.0276 -2.6978 -0.6203 0.4189 -3.9301 -0.9728 0.0461 -2.4035 -4.9361 -5.0961 -1.4013 -2.3655 -2.6436 -4.0899 -3.6868 -5.6325 1.8776 1.8825 -2.3671 -3.0551 -3.3556 2.1282 6.0847 3.4591 5.4033 3.5184 1.1738 -0.8347 1.4628 -0.859 0.5072 -1.3996 0.95 2.0414 1.6748 -0.7226 -0.1952 -1.4869 -0.0233 -0.5218 0.382 -2.4422 0.1537 -1.4988 0.793 -0.6813 1.7018 -1.1611 1.1307 -3.0258 -3.543 -1.8451 1.047 1.046 2.8791 1.9096 -0.154 3.9417 0.3344 -1.4855 -0.5384 -2.3459 -1.8831 -1.1214 -0.2453 0.6621 -1.4907 -2.4051 -1.8382 0.0525 -2.5274 1.6043 -1.1778 -1.9328 2.1653 -1.4898 -3.4507 -3.8188 -3.211 -3.9153 -4.3943 -0.9976 -2.5918 -2.2528 1.984 0.1871 2.9509 1.2162 4.946 -1.8426 -0.1883 -3.3952 -2.5775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.05 02CB0CD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.5164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10554248 39 18114481024164618461 10721379 63 18412825798230203833 11062273 29 18339654368716926908 11115154 58 18121201337231790445 11505856 67 16904958562723357733 11763715 3 17696761329852863826 12160290 23 17111863011338330944 12660671 118 18411992376673909765 12788726 201 17335048444206735456 14918310 93 18269012985038098312 15439362 3 18200035015337107584 15484559 13 18268431239379510820 15775530 1 17765956594977243482 20578428 11 18273216366308669823 20587220 46 16949999227848027503 21716022 299 17968645107783929820 23559900 14 18259705618998295231 376196 1 18122906430315326872 4046055 25 17756128334902388015 4058900 60 18200591372410020777 6609424 69 17988382436972702885 9962374 69 18260558823010515655 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 738.38 13.25 7.89 3.66 48.98 8.14 -0.35 0.5 6.13 -18.21 0.62 -5.31 -5.04 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1579.744 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 411.7 Conformer RMSD 7 2010.09.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 102 175 133 74 166 203 185 115 76 132 24 140 42 60 21 184 182 26 208 205 67 57 196 146 13 105 158 112 187 109 201 84 191 180 104 50 116 125 36 157 62 183 135 118 37 156 107 19 212 38 197 194 85 54 117 198 83 174 63 168 95 16 152 43 89 79 172 199 22 129 88 163 178 165 136 80 78 40 110 35 128 10 143 90 155 138 23 179 173 200 190 142 167 149 58 119 92 154 186 34 96 39 127 25 189 126 73 59 177 147 121 51 137 86 124 195 144 162 170 100 18 122 20 108 169 106 209 210 64 176 68 171 94 130 49 213 48 61 44 207 204 47 81 72 99 151 202 206 77 98 5 93 33 3 27 75 193 12 9 181 131 192 164 55 139 159 45 30 32 211 46 69 153 41 87 150 17 188 103 29 134 2 66 161 56 141 82 28 148 145 111 97 14 91 123 52 4 65 101 160 15 120 8 31 53 113 71 6 70 114 7 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.08 10 -0.23 11 -0.1 12 -0.2 13 -0.2 14 0.63 15 0.12 16 0.54 17 0.3 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.18 23 -0.15 24 -0.15 28 0.57 29 0.32 3 -0.57 30 -0.15 31 -0.11 32 -0.15 33 -0.11 34 0.23 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.1 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.37 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.55 50 0.15 6 -0.48 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 0.31 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 4 17 25 26 27 hydrophobe 5 1 22 30 31 33 rings 5 8 9 10 32 34 rings 6 15 18 19 20 23 24 rings 6 32 34 35 36 37 38 rings 38 1 0 1 0 0 0 0 1 4