53239955 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 35 35 8 8 8 8 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 21 22 24 24 24 21 22 11 20 24 23 32 20 10 11 25 9 10 12 11 13 14 15 26 17 27 16 28 16 20 29 18 19 22 30 21 31 23 23 33 34 35 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 9 8 11 13 17 27 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 35 -5.1361 -5.0694 -1.5375 4.6514 -6.2557 6.1222 0.7798 1.6175 0.16 1.9405 -0.3687 2.6107 -0.6264 3.2462 3.9407 4.2552 -2.1009 -2.7841 -2.8124 5.0153 -4.2071 -4.1789 -4.8904 5.6282 0.7872 2.3495 -0.1885 3.4868 5.2923 -2.2257 -2.2758 -6.5747 5.1924 6.5163 5.8911 -0.3046 -0.8678 2.2047 -2.1745 -0.583 -0.7146 2.6636 0.5376 0.4743 1.889 1.8694 -0.4157 -0.5973 2.3377 0.0171 1.3805 -0.5938 -0.7108 -0.4732 -0.9556 -0.4698 -0.7074 -0.5869 -3.2189 3.67 -1.4608 -1.5855 3.3878 1.707 -0.8046 -0.3821 -0.4913 -4.1212 -2.9417 -3.4232 -2.9011 2.8144 0.2398 0.298 -0.0291 -0.7041 0.2666 0.0091 0.0188 0.1627 0.1874 -0.1137 -0.0968 0.1995 -0.0791 0.0759 -0.0792 1.1312 -1.2729 -0.2051 -1.2561 1.1479 -0.0457 0.2315 0.3836 -0.2445 -0.2183 0.3197 0.1049 2.0606 -2.2154 -0.9436 0.6685 0.807 -0.8106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C609300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.587 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16883868220142405860 10912923 1 17418095467969769297 11135926 11 18338520871577264204 11545043 162 17458346368475780051 11796584 16 17458617917677763474 12236239 1 17632579391955056071 12403259 118 13973678434088081899 12422481 6 17631465470353293015 12523318 42 14836116685157048671 12553582 1 18412261731796308026 12596602 18 15913323607198964770 12616971 3 17917436444894636847 12633257 1 16773806899926676017 12760667 363 18340485569574421186 13134695 92 18271241745951212837 13533116 47 18342455963241259256 13760787 5 18343022237035436309 13782708 43 17822294643155868155 13955234 65 18268994361864925416 14294032 229 16342882992530355313 14739800 52 15768637862613562008 14931854 50 18115029598472466462 15042514 8 18196095430656487144 15081414 286 18263646332427198108 15188451 53 16056584491861392445 15475509 84 17917163701608396720 15537594 2 18413111675843948182 16988056 13 12987870375117249799 17349148 13 17489587913263109735 17492 89 18122628241843841470 17857418 61 18060414712024802374 1813 80 18271260360281055620 18222031 100 18060133233201380950 19301676 85 16681190310929549150 193927 3 18334300825468963162 19784866 140 18259984846962922034 200 152 18202561800104280477 20028762 73 17703501147653950694 20511986 3 17417516012414948389 20567600 75 17967813868693293415 20645477 70 18336259128370592734 21033648 29 17969486269113838669 21033650 10 15719672043930326684 21065201 7 16805594906609691409 21267235 1 18341339924816711494 21279426 13 18261665974667289909 21315764 119 16154262794033536930 21478907 32 18339642235618885904 21682296 61 18336271171649243179 21728266 224 15985099743508181679 21792961 116 17967531251598036870 22061861 79 18260261953984487215 2215653 11 18187356636618648463 22182313 1 18263059120525138772 2297311 6 16660647380095380967 2303208 19 17749398082684818939 23175994 123 18187366571242039877 23402539 116 17988922288839171477 23522609 53 17844277161707797696 23557571 272 13901648358522680857 23559900 14 18113614607820093188 23569914 152 17400043437120851919 25147074 1 18271542935033553592 2838139 119 18272651209196473177 3004659 81 18113054926975035594 312425 54 16200153145344252350 314194 84 18413388735441134918 3411729 13 15481527880578997266 345986 75 18060135389148357082 34797466 226 16805610303714046022 3882209 13 17033845566115392698 46194498 28 17095812121863727972 465052 167 18343306976678058422 5104073 3 17703232930971860731 573450 72 16702026404562724303 7064713 232 16558752312548490118 8863177 126 17970080021934624931 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.34 14.96 2.45 1.8 2.56 0.08 -0.2 -8.87 -1.32 4.7 0.48 -5.18 -0.51 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1022.717 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.7 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 5 3 4 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.11 10 0.12 11 0.62 12 -0.15 13 -0.18 14 -0.15 15 0.09 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.11 20 0.63 21 0.11 22 0.11 23 0.08 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.45 4 -0.43 5 -0.53 6 -0.57 7 -0.55 8 0.03 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 7 8 9 10 11 rings 6 17 18 19 21 22 23 rings 6 8 10 12 14 15 16 rings 24 0 0 0 1 0 1 0 1 19