5284486 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 7 45 3 4 8 22 6 7 13 5 12 23 9 10 24 9 25 26 11 18 11 27 28 29 30 14 16 31 32 33 15 34 35 36 37 38 15 19 39 40 17 41 42 20 43 44 21 20 46 47 48 49 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 2 3 8 4 22 2 1 3 2 7 6 13 2 1 4 2 5 12 23 1 1 5 4 10 9 24 2 1 7 1 3 11 18 1 1 10 5 16 14 31 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 3.2531 1.124 1.9712 -0.2961 -1.017 1.277 3.3299 2.0244 -0.1846 -2.4609 3.4568 -1.1006 2.1227 -3.2232 -2.508 -3.2027 -4.709 4.4795 -4.4754 -5.2806 5.4194 1.0149 -0.2523 -1.1027 1.266 1.8249 1.7977 1.915 -0.2159 -0.6341 -2.3901 4.073 3.9043 -0.6019 -1.1563 2.6843 1.1628 2.6513 -2.4483 -3.0657 -3.003 -2.8292 -5.1977 -4.9248 3.2815 -4.9692 -5.3221 -6.3099 6.2528 0.1455 -0.8804 0.3401 -0.8581 0.431 1.6021 -0.037 -2.0715 1.7048 0.5167 -1.5544 -2.1002 0.4598 -0.7762 -2.0542 1.7571 1.669 0.7236 -0.7971 0.4342 1.3451 -0.8615 -0.8475 0.3571 1.6002 2.5023 -2.9328 -2.3936 1.9313 2.5667 0.6282 -1.7637 -2.0844 -3.0096 -2.1718 1.3628 0.5337 -0.3923 -2.1282 -2.9336 1.8744 2.6616 2.5689 1.6293 1.0987 -1.7478 0.5906 0.2805 1.8967 -1.8663 -0.2263 0.2106 0.3458 -0.1486 -0.3315 -0.4495 0.0889 0.1408 0.4284 -0.1642 -0.0632 1.7545 0.1708 0.5243 -0.12 0.0933 0.0565 -0.3186 -0.5961 0.4704 -1.323 1.4417 -1.2442 -1.428 -0.0286 -0.5479 1.1306 1.2127 -0.3658 1.52 0.7185 -1.0132 0.2914 -1.1571 2.0202 2.2715 2.1932 1.6176 0.1807 -1.1933 0.3742 -0.2968 1.1687 -2.0561 -0.502 -1.6804 -0.2527 0.8382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A28600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.8442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17632293488508432417 10498660 4 18410576154242155229 10616163 171 18338519741499711727 10967382 1 18337674101040808115 11132069 177 18333454243974495148 11578080 2 16986860488239181915 12011746 2 18342457045103590877 12236239 1 17603299384438355520 12403259 415 18131062766890200025 12403814 3 17385720296761365837 12500047 106 18413103991624923595 12788726 201 17631737049630967408 13140716 1 17977673335351266571 13224815 77 18201721747308184227 14790565 3 18192436496678000628 15196674 1 18410855434580073011 15375358 24 18413671326808382854 15536298 74 18341894056474488099 15788980 27 15502372331206966200 1601671 61 18335420170833809804 16752209 62 18409161100405164393 16945 1 18337392754839341315 17980427 23 17750233776521353964 18186145 218 17989490706169870675 18608769 82 18337674234870778763 200 152 17703788128830643213 20645477 70 17489595519824407502 21029758 11 18344144804422327081 21033648 29 17846487162687923873 21267235 1 18338244781729971651 21421861 104 17750501893901847858 21452121 103 18412819184428623290 23402539 116 18341043094677816044 23402655 69 18272930505600624815 23557571 272 18201441427572148706 23559900 14 18341614789817738934 2748010 2 17834116720683446411 296302 2 18411419509619597667 300161 21 18334288752099609613 3004659 81 18261957336864573878 335352 9 18265616481074938150 34797466 226 17489874863996393333 34934 24 18410288129540460506 350125 39 18338521936723515009 3545911 37 18410294717814323913 4072396 5 18335689547356899378 474 4 16878518954528452772 495365 180 17560504158101581666 4990 188 17917715668944520333 5104073 3 18408606928863957875 542803 24 17346882234748804257 59755656 215 18410579445031246582 69090 78 18413105048492865927 9709674 26 18411986866505416055 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.3 10.31 2.19 0.97 1.66 0.5 0.01 -3.1 -0.82 0.5 0.1 -0.65 -0.08 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 911.116 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.9 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 12 1 -0.68 10 0.14 14 -0.28 15 0.14 18 -0.2 19 -0.29 20 0.14 21 -0.18 45 0.4 46 0.15 49 0.18 7 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 21 hydrophobe 5 2 3 7 8 11 rings 6 10 14 16 17 19 20 rings 6 2 3 4 5 6 9 rings 6 4 5 10 12 14 15 rings 21 6 6 0 0 0 0 0 1 1