70698661 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 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 12 13 13 14 14 15 15 15 16 16 17 10 6 7 12 9 10 21 8 12 8 10 9 13 11 14 15 18 19 20 16 22 17 23 24 25 26 17 27 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 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 -4.9346 1.8795 0.41 -0.3268 2.3721 1.3635 -0.9614 2.5642 -1.3162 1.0389 3.927 1.0674 -1.936 -2.6619 4.4353 -3.2797 -3.6412 3.9652 4.6186 0.5648 -0.6335 -1.6868 -2.9606 4.4477 5.454 3.8025 -4.0506 0.4846 2.4045 -0.8855 1.7796 -1.9265 0.1043 -0.5889 -0.5686 0.771 1.5098 -0.0189 -2.0859 -1.5829 1.1333 0.5377 -1.2088 0.1412 0.7724 -0.8002 -3.042 2.7482 -2.6388 2.1779 -0.2435 0.921 1.354 -1.9719 -0.1643 0.2448 0.0783 0.1127 0.1521 0.155 0.0151 0.1992 0.0337 0.1765 0.2855 0.0798 -0.063 -0.0269 -1.0506 -0.1229 -0.105 1.0432 0.6235 0.0276 0.1231 -0.079 -0.0143 -1.8182 -0.9354 -1.4126 -0.1842 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436C6A500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.7828 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.647 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18336538391418274362 10608611 8 18409160026468388809 10967382 1 18411134714622812618 10980938 120 18337953394052865154 11132069 177 18411132537454039378 11471102 20 18410568466313745639 12251169 10 18413389830625789715 12403814 3 17676486125204471709 13140716 1 18267015231574243472 13221675 6 18411981355766586303 14115302 16 18186812386799658390 14144814 61 18412261697088182851 14911166 2 18412267241875111748 14993402 34 18272371966351828174 15196674 1 18338796818170980672 15375462 189 18333730191228186378 15442244 35 18196371420595515715 15536298 74 18200591526796429032 16945 1 18411410700625849345 193761 8 17762336216471110874 200 152 18060131064174272535 20201158 50 18409727348550759563 20645477 70 18343862242939820255 21267235 1 18339086994725527003 21501502 16 18195529194751871330 221490 88 18265057009965976563 2334 1 18050846916226447145 23402539 116 18343014511133082446 23402655 69 18340760447739626973 23463225 33 18409727348313181258 23559900 14 18195802965069520890 25 1 18334292076072013258 2748010 2 18122060072565405240 296302 2 17095527309233223422 3060560 45 17989487411814222238 3312278 4 18411140242456693275 335352 9 18411135809823441294 34934 24 18411692175629174083 474 4 17313678139025771308 4990 188 17988934353360043166 5104073 3 18410291385088768091 528886 8 18411694391906100098 537710 114 18409451371264056532 53812653 166 18341607131495327072 7364860 26 18342735255984511672 8809292 202 18260550073423317363 9709674 26 18411140251163250431 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.77 7.37 2.09 0.68 1.13 0.03 0.07 0.49 1.17 -0.46 -0.13 -0.33 0.03 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 716.173 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 174.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.19 10 0.71 11 0.18 12 0.04 13 -0.15 14 -0.15 16 -0.15 17 0.19 2 -0.57 20 0.15 21 0.37 22 0.15 23 0.15 27 0.15 3 0.33 4 -0.55 5 -0.57 6 -0.24 7 -0.02 8 0.05 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 4 donor 3 3 5 12 cation 5 3 5 6 8 12 rings 6 3 4 6 7 9 10 rings 6 7 9 13 14 16 17 rings 17 0 0 0 0 0 0 0 1 2