22081817 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 16 8 8 8 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 2 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 2 3 4 7 28 6 7 8 9 10 13 11 15 12 16 14 17 12 18 19 14 20 21 22 23 24 25 26 27 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 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 -2.5923 -2.7888 -2.586 -3.5109 0.2305 1.4591 -0.9734 0.2421 2.6628 1.4474 1.4476 2.6556 -0.9663 0.2419 -0.9662 3.9969 2.3654 1.4825 3.5837 -1.8669 0.2475 -1.2653 -1.6837 -0.6034 4.0978 4.1283 4.8236 -3.7112 0.0531 0.7166 1.1381 -1.0621 0.0863 -0.6158 -0.6365 1.4907 0.1072 -2.0201 2.1929 1.5024 -2.0317 -2.7223 2.3736 -0.5726 -2.6018 3.2795 2.0682 -2.6369 -3.8086 2.6551 2.3076 3.3741 -1.189 -1.1958 0.1467 0.9844 -0.07 1.4074 -1.0341 -0.1988 -0.0216 0.0009 -0.0399 -0.0249 0.019 0.0046 -0.0064 0.0154 -0.0359 -0.0134 -0.0467 0.0443 0.0221 -0.0162 0.028 -0.0429 -0.0086 -1.0615 0.7561 0.2604 0.9438 -0.8465 0.0555 1.6299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0150F11900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.4675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18343579646824021680 10967382 1 18338515377733395444 11132069 177 18412537696123898936 11471102 20 18410568492204985765 13140716 1 18338517563972015266 13172582 1 18410298029234102754 13380535 76 18267301113303755758 14790565 3 18266763332233845996 15196674 1 18410572915704691940 15309172 13 18410863152604499715 16945 1 18410856521222493244 18186145 218 18342744013549259772 193761 8 17690278210100439742 19591789 44 18409734001402710718 200 152 18131059468418425127 20510252 161 18272366443530651792 21501502 16 18122624126494304694 21524375 3 18410574028249401806 22721475 48 18410017628141835668 2334 1 18122343755329366302 23402539 116 18271794744338328382 23419403 2 15954063613430607984 23463225 33 18408038511754641570 23493267 7 17458625566777101456 23559900 14 18270693086371915500 238 59 17902468750066366525 25 1 18190449477012463677 2748010 2 18194966468295030838 2897 32 18410011009507542340 335352 9 18338515231593705532 528886 8 18339356469800567346 54173680 148 18265334095866022658 589210 1 17834114139212740666 63268167 104 18340484478520469555 81228 2 17689148332742982738 8809292 202 18260270780047250442 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.51 4.93 2.81 0.75 0.24 0.34 -0.08 -0.14 -0.1 0.19 0.07 -0.37 -0.12 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 680.588 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 0.14 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 28 0.5 3 -0.65 4 -0.65 7 -0.01 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 10 13 14 rings 6 5 6 8 9 11 12 rings 16 0 0 0 0 0 0 0 1 1