921029 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 19 20 21 9 22 9 16 38 5 15 22 41 7 8 9 23 8 24 25 26 27 11 12 28 29 13 30 31 14 32 33 15 34 35 15 36 37 17 18 20 39 21 40 20 21 22 42 43 2 2 1 1 1 1 2 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 2 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -4.9866 1.689 -3.8971 3.7054 2.4036 -6.2668 -7.0035 -6.2991 -4.981 6.1055 6.5242 4.5852 5.9942 4.0173 4.5077 -2.5747 -2.2071 -1.6203 0.0393 -0.8849 -0.2982 1.448 -6.8673 -6.581 -8.0862 -6.9089 -5.4145 6.5753 6.4684 7.617 6.1434 4.13 4.3245 6.4662 6.2107 2.942 4.3804 -4.0853 -2.8887 -1.895 2.1715 -0.6124 0.4008 0.7367 2.5353 -0.2143 1.0223 0.6731 -0.557 -1.4255 -2.0283 0.0636 -2.0789 -0.6124 -2.2196 0.224 -1.4128 0.011 0.2093 1.0125 -0.1706 1.0465 1.4359 0.2528 1.4965 0.0643 -1.6052 -1.3981 -2.4038 -2.6204 -2.523 -2.6371 -0.5421 -0.2088 -1.8806 -3.2771 -0.0794 1.2848 -1.5768 -1.8212 -0.7917 1.3452 -0.7895 -0.1316 2.0565 -0.0353 1.2881 0.5895 -0.5704 -0.4687 -0.5859 -0.183 0.7753 -0.4046 0.2665 0.758 0.8802 0.6581 -0.2784 -0.5042 -0.4102 -0.4338 0.6457 -1.3773 -0.1651 0.7816 -1.2415 -0.0201 -0.8388 1.7565 0.755 -1.2175 -0.2041 -0.128 1.6284 0.9163 1.8269 1.5973 0.5362 -1.2194 -0.115 -0.4746 -1.455 -1.3871 1.4161 -2.2278 -1.1499 1.6301 -2.0189 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000E0DC500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.6059 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.526 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17060336348822815056 106641 1 17703787050825546152 10670039 82 12829479312580917422 10730089 47 18261109694782124831 10763959 59 11167936979244975298 12236239 1 18341615901602611744 125118 31 11023840465518279587 12516196 113 18342175561916890168 12596602 18 17775288227228555178 12616971 3 17274821406869800885 13533116 47 18409168839783536760 13540713 4 14202833240560344053 13540713 5 16627975498965449005 13668630 136 18040997332183013178 13685833 64 18334575750087543894 13782708 43 17967247594086960243 13862211 1 18410294704903028739 13885169 127 18187643571158233885 14251740 57 18200319797623090622 14251764 18 18201720682040302412 14251764 30 18186516614029748117 14528608 73 10809348849082372782 15048467 5 9223237334365242033 15183329 4 11602820194470713943 15352257 5 18113620109842426971 15475509 35 18411974767719427442 15961568 22 10231765495745360531 17134984 74 17240762887379926682 17492 89 18049719625605450946 17857418 61 18411139143040075871 17980427 23 14692274184033154113 1813 80 18335151851690230012 1979834 28 17132122316460528422 20028762 73 18342739602544929398 20526848 3 10303807700846479082 20567600 247 18333728026802325187 21150785 3 10809342274521261771 21267235 1 18272656727817160596 21315764 119 12901546815260949368 21424621 283 12894807934544078231 21623969 137 18410013221547977966 21637258 2 18186516605202475349 22122407 14 11239710933147199318 22224240 67 15267342925167409013 23081809 10 18261685821627041413 23522609 53 18122376598713287653 23559900 14 17386856174056961573 25147074 1 17416956416741678781 2838139 119 10591763160341647795 2916195 48 12607409884346579063 29717793 49 16660365887226567158 328310 630 9655577431221222507 33382 64 18334013886745134746 33532 11 18261111907160183587 3411729 13 16987423408539503352 3472631 163 8358247173059695834 34797466 226 16370730369606042173 351380 3 18341610400113288166 397830 11 12823005491358863103 4058900 60 8502385450832742717 46194498 28 17167861997945723412 465052 167 18413393154482201119 5104073 3 17202481294188476683 559249 180 18412544298005525923 5718773 13 17677886843548593186 59682541 35 18341321267890299898 59755656 215 15864066563899538786 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 426.07 19.4 2.08 1.08 5.69 0.43 -0.04 13.28 3.78 -1.16 0.47 0.27 0 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 897.117 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 238.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 2 6 5 3 7 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.57 13 0.06 14 0.06 15 0.33 16 0.12 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 3 -0.55 38 0.37 39 0.15 4 -0.51 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.37 6 -0.1 7 -0.2 8 -0.2 9 0.63 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 10 11 12 13 14 15 rings 6 16 17 18 19 20 21 rings 22 0 0 0 0 0 0 0 1 5