41165088 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 16 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 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 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 20 21 23 24 24 25 25 26 26 27 28 29 30 30 30 31 31 31 21 22 14 27 30 28 31 23 9 12 14 20 22 22 23 45 10 13 32 11 33 34 12 15 16 35 36 37 17 18 38 19 39 20 40 41 19 42 43 21 44 24 25 26 28 46 27 47 29 29 48 49 50 51 52 53 54 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 9 6 10 13 32 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 -0.8016 2.6777 -7.3798 -6.5318 -2.1961 4.4404 -0.0055 -2.3281 5.0917 6.5976 6.5893 5.3461 4.5368 3.181 7.6574 5.1508 2.3977 7.4639 6.2202 1.0829 0.8467 -1.0533 -2.8361 -4.2737 -4.7335 -5.1629 -6.512 -6.0825 -6.9716 -6.8425 -5.5693 4.9223 7.1276 7.0666 4.6699 5.0556 3.4718 8.6248 4.2024 2.201 2.9739 8.2835 6.0863 1.5384 -2.9513 -4.0047 -4.7909 -8.0229 -7.6696 -6.4539 -6.1007 -6.1006 -4.8056 -5.1344 3.0506 0.3459 1.4141 -3.2275 -0.8276 0.2856 1.1165 1.1093 0.6456 0.367 -0.5416 -0.5287 -0.2004 0.6648 -1.2627 -1.2406 1.5629 -1.9925 -1.9795 1.931 3.0281 1.6098 -0.0498 -0.3494 -1.6641 0.6852 0.4048 -1.9445 -0.91 2.7345 -4.2368 1.7048 1.2908 -0.0901 -1.2712 0.0411 -0.036 -1.255 -1.2607 1.0497 2.4706 -2.5682 -2.5506 3.7936 1.649 -2.4363 1.7016 -1.1284 3.4072 3.0565 2.8328 -5.194 -4.3113 -4.0948 1.0639 1.1837 0.5721 -0.1489 -1.153 -0.3411 -0.4554 0.1841 -1.6359 -1.4451 -0.2572 0.3812 -2.7877 0.105 0.2533 1.5555 -0.8224 1.4255 2.0723 -0.2108 0.5907 0.1665 -0.4534 -0.2219 -0.2955 0.0693 0.2869 -0.0778 0.2132 0.6331 -0.4501 -1.8564 -1.1875 -2.3214 -2.5956 -3.7217 -2.9563 -0.2375 2.078 -1.7647 -1.0293 1.8462 2.9874 0.9131 0.7769 -0.5172 0.0746 0.383 0.8828 -0.3391 1.4331 -0.4685 0.3315 -1.4453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0274212000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.8029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.759 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18341050821710253185 10299344 5 18186241718774077573 10319926 262 18201435909282991417 10622 236 17534038815027759210 11963148 33 18410568471010711510 12144603 126 18261403234633687388 12166972 35 17894630357747930596 12592606 108 18409162225924089627 1361 4 17979635959676135767 13690498 29 17967523554716196325 13782708 43 18189331428564320319 14068700 675 18410012130526265896 14190465 44 9727048929758074310 14420673 8 18412262857314895579 15119646 104 18040719126034740632 15183329 4 18407761439225008357 15230672 131 18408601445018836635 15352257 5 18260265261051451515 15392192 104 16271357647181099476 16992752 21 18341339933507548484 17134984 74 16660361485576250618 20028762 73 18261387794669564938 21585483 132 18190161559480359835 23522609 53 18043277723890017757 3004659 81 18411709811018417892 3383291 50 18060420244386324215 394071 54 14692855791925090532 397830 11 14907888435803716878 4098825 35 17096082485254018085 4107672 100 17749381513181279637 4169191 19 11887955453979917683 439807 62 18186238424449791566 44389302 135 18265041450597897450 5104073 3 17916873559867236441 559249 180 18413389843901081653 5874358 3 17129563899596902639 6636735 143 16845277359156216547 6697151 62 18057864987942828917 6700243 42 18125746508106557164 7970288 3 18410287025644552074 96874 4 18259978259000385906 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.39 25.81 3.55 1.54 3.07 1.33 -0.42 15.58 2.86 6.28 0.79 -3.77 0.27 -3.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.737 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 123 37 133 192 51 103 30 108 127 79 136 15 58 18 77 44 61 193 81 96 170 85 52 190 120 188 49 55 16 181 144 162 63 141 90 189 94 128 119 76 75 86 17 180 25 126 43 38 187 46 40 59 9 152 135 42 167 107 67 116 171 154 172 24 29 117 98 134 106 22 13 196 71 113 95 19 130 69 132 53 142 70 157 72 14 41 47 23 138 155 28 32 191 118 54 68 56 109 149 131 160 78 31 102 137 197 84 178 7 11 92 83 80 26 125 65 186 173 166 64 66 182 35 6 121 105 176 60 111 39 62 198 169 150 124 93 87 5 199 168 195 185 74 143 45 97 91 21 57 200 139 177 50 194 12 174 4 88 3 36 148 164 175 147 183 104 112 10 27 184 122 33 34 159 161 8 20 73 156 179 2 101 114 115 89 110 151 163 158 140 153 145 146 100 129 48 99 165 82 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 0.14 11 -0.14 12 0.12 14 0.57 15 -0.15 16 -0.15 17 0.24 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.11 22 0.44 23 0.54 24 0.09 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 0.28 31 0.28 38 0.15 39 0.15 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.48 7 -0.57 8 -0.49 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 20 21 22 rings 5 6 9 10 11 12 rings 6 11 12 15 16 18 19 rings 6 24 25 26 27 28 29 rings 31 1 1 0 0 0 0 0 1 3