54684097 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 12 12 12 13 13 14 14 15 15 16 8 31 11 10 11 23 5 6 17 18 7 19 20 8 11 12 21 22 9 10 13 14 24 25 26 15 27 16 28 16 29 30 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 -0.0471 -1.3505 0.8212 -2.2476 -3.1378 -0.8064 -4.6016 0.155 1.5498 1.8396 -0.4826 -5.5092 2.6087 3.1352 3.9055 4.1677 -2.5829 -2.3728 -2.8204 -3.047 -4.9212 -4.7154 1.066 -5.2364 -6.5503 -5.4457 2.442 3.3488 4.7105 5.1753 -0.9946 -2.3245 2.2811 1.7303 -0.3126 -0.1887 -0.0357 -0.4426 -0.9656 -0.5855 0.7755 1.4193 -0.2863 -1.5001 1.2133 -1.066 0.2881 0.3844 -1.3046 -0.9112 0.8071 0.2597 -1.4538 2.7086 -0.9946 -0.4744 0.7266 -2.566 2.2705 -1.7904 0.6218 -2.5042 -0.4749 -0.478 -0.0282 -0.8434 0.3873 -0.5095 0.0263 -0.3611 -0.0585 0.1136 -0.3439 1.2362 0.0496 0.4107 0.3444 0.5291 -1.6228 -1.2907 1.1501 0.8369 -0.7525 -0.3813 0.0969 2.025 0.9558 1.6464 -0.0865 0.5454 0.43 0.758 -0.5767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034269C100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.9675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18411410744060793070 11132069 177 18272358793676659718 11471102 20 18411129255745551932 11796584 16 16443059496209363923 12032990 46 18336826403398194782 12236239 1 17775563165755443431 12251169 10 18343021112065065511 13140716 1 18122334946541411528 13675066 3 18335416885463253701 13760787 5 18409722997548273068 14252887 29 18411426089631158827 14790565 3 17542514180940460932 15196674 1 18410570643698764284 15309172 13 18342451543234907255 15885798 251 18187368731547234153 16945 1 18339626941382379932 17844478 74 18260823782914319532 200 152 18201987838471650773 20261772 1 18342738541808592295 20510252 161 18201149967192510288 20645477 70 18268412577952130703 20871998 22 18269281179100021815 21267235 1 18409733920473311986 21637258 2 15864339276979487227 22182313 1 18268987583788775748 23184049 59 18413390955685798567 2334 1 17545589510941897076 23402539 116 18270949219801558167 26918003 58 17967529077943541659 2748010 2 18267570317917468284 465052 167 18260274065908325931 4990 188 11458420228524454137 5104073 3 18267010666725660776 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 312.55 8.78 1.86 0.85 8.14 0.24 -0.08 -1.43 -3.51 -0.73 0.25 0.57 -0.03 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 661.472 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.2 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 2 8 6 5 7 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 0.12 11 0.62 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.57 23 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.45 4 0.14 6 -0.12 8 0.05 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 12 hydrophobe 1 2 acceptor 1 3 donor 6 3 6 8 9 10 11 rings 6 9 10 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 15