15051741 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 8 8 8 8 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 20 20 20 6 9 9 26 15 20 19 7 8 23 10 12 8 9 21 10 22 11 24 25 13 14 13 16 15 27 28 18 17 29 18 19 30 31 32 33 34 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 7 5 8 9 21 3 1 8 5 7 10 22 3 1 9 1 2 7 11 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 -1.8259 -3.4933 1.475 4.207 -3.322 -0.7625 -2.3791 -2.6324 -2.2242 -1.2663 -1.0786 0.4011 0.295 -1.3327 1.4602 1.6381 2.7797 2.6915 4.0639 1.3055 -1.5734 -3.3291 -2.9792 -1.319 -0.6101 -4.1891 -2.3535 -0.5795 1.6956 3.582 4.9323 1.1376 0.4456 2.2116 0.7167 -0.8292 -2.8074 2.4593 1.1497 1.4397 0.3581 1.8801 -0.3032 2.3618 -1.3376 0.6941 -0.7216 -2.6503 -1.4565 1.329 0.5749 -0.8118 1.2356 -3.2813 0.0631 2.1854 1.4071 3.3735 2.3917 -0.2562 -3.0163 -3.4165 2.4119 -1.4013 0.5858 -4.3611 -2.8099 -3.0903 -1.3586 -0.7673 0.1012 0.0752 1.6719 -0.7483 0.9656 0.6615 -0.3876 0.3137 -0.42 -0.4562 -0.3456 -0.5676 -0.0821 -0.2826 -0.0249 0.0699 0.1468 1.4351 1.6336 -0.1156 2.5962 -0.1021 1.1921 -0.404 -0.6256 -0.6772 -0.3672 0.2793 0.3493 1.3967 1.9219 2.0184 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABDD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.4335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.181 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18341060708275861161 108231 29 17691401232084048295 10967382 1 18410288151036240294 1100329 8 17907581681094036291 11471102 22 18118983394149115657 12202030 40 15648472021728077211 12251169 10 18123753049878756163 12382932 28 18413112748989387089 12390115 104 18127148561388414400 12553582 1 17545032711192233158 12892183 10 18119556291901461905 13027679 85 17981602990014166421 13032168 30 18196932399106278570 13140716 1 17979358886723898833 13583140 156 16660910193186489524 14178342 30 18411695508792710952 14223421 5 18335146332324606843 14614273 12 18188477064457289116 14617773 55 17987215777946753567 14787075 74 17979910841249994551 15309172 13 18334576879970125204 15375462 189 17973168318474677298 15534591 1 17846225461603603593 15775835 57 18201728331382565233 16945 1 18336827502677733566 18186145 218 18341897394402815476 19591789 44 18337962194889397006 20510252 161 18124311872642828170 21029758 11 17549253083237455318 21501502 16 18343015549750016902 21524375 3 18341325691195021526 22445834 79 18265339395586159945 23236772 104 18343865545484801361 2334 1 17905606957883477142 23402539 116 17916298510579193175 23419403 2 12618330044533303293 2748010 2 17975127643731069308 31174 14 18046921376395164483 34934 24 18341604975606796183 4175511 71 17691125937855569806 43471831 8 18335415781582909570 458136 41 18262819388429724246 57003041 12 18339930410612190064 58807428 26 18408037429602114578 5939293 188 17619352004726510240 7097593 13 17830172402896852363 7364860 26 18196936578594871158 81228 2 17903637724479852970 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.15 5.73 3.29 1.07 2.46 1.79 -0.24 -3.22 -0.86 1.2 -0.71 -0.69 0.17 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 836.086 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 2 6 7 1 4 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.26 10 0.46 11 -0.17 12 0.1 13 0.03 14 -0.3 15 0.08 16 -0.15 17 0.09 18 -0.15 19 0.42 2 -0.68 20 0.28 21 0.1 22 0.1 23 0.36 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.06 4 -0.57 5 -0.68 6 -0.49 7 -0.04 8 -0.04 9 0.79 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 1 6 9 11 12 13 rings 6 12 13 15 16 17 18 rings 7 1 5 6 7 8 9 10 rings 20 3 0 3 0 0 0 0 1 1