1071 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 44 45 46 47 48 49 50 51 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 21 51 3 5 8 9 4 22 23 6 24 25 7 10 7 26 27 11 28 29 30 31 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 45 46 47 21 48 49 50 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 10 5 34 12 13 38 3 1 13 12 14 15 16 42 3 1 16 15 43 17 18 44 3 1 18 17 19 20 21 48 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -8.2934 4.5405 5.8835 5.7326 3.373 4.7439 3.4871 4.2361 4.7709 2.1361 2.4197 0.9242 -0.3693 -0.347 -1.4904 -2.8647 -3.9082 -5.3273 -5.6727 -6.2417 -7.7327 6.274 6.6426 6.7032 5.3967 5.2383 4.4757 4.0299 3.3611 5.0788 5.6974 3.9664 4.8537 2.2249 1.8687 1.7237 2.8837 0.8548 -1.3367 0.1117 0.2241 -1.3861 -3.0375 -3.6994 -5.3195 -6.7443 -5.2114 -5.8872 -8.0868 -8.1183 -8.0215 -1.6154 0.7666 -0.0113 -1.4565 -0.0631 -2.1763 -1.3899 1.1206 2.0814 0.666 -2.2633 0.1606 0.8238 2.2177 0.1526 0.6065 -0.1544 0.209 1.574 -0.6891 -0.5595 0.0007 0.4807 -1.9642 -1.5086 -2.4246 -3.1267 0.2277 1.7761 1.6473 2.5715 2.8076 1.8942 1.6455 -2.8069 -1.7172 -3.0083 -0.8082 2.6638 2.2138 2.8918 -0.8539 1.5987 -1.1484 1.6822 1.7813 2.3559 -1.6485 -0.6706 0.3852 -1.4803 0.136 -0.3679 -0.3025 -0.7425 0.2163 0.1623 0.4763 -1.8418 0.4164 0.4445 1.0944 0.1658 0.3641 0.9405 0.0222 0.1278 -0.2464 -0.1809 0.3549 -0.604 -0.6356 0.7248 -0.9238 -0.7022 -1.7844 1.1104 -0.3155 -2.4418 -1.9241 -2.3042 0.0934 0.2571 1.4933 0.8997 0.3208 1.736 1.7525 -0.3251 1.0561 1.9357 0.2921 -0.3851 0.5258 -0.6423 1.3865 0.3685 -0.2588 -0.9831 -1.6651 -0.251 1.0602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000042F00000006 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.697 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18413673504852674087 10595046 47 18409168779379830961 10693767 8 18121504558124591782 11524674 6 16128654176781054079 12166972 35 17988643030197961585 12236239 1 18342459214083375553 125118 31 9655585123539460387 12516196 113 18202560683418078081 13073987 5 18342453734259208489 13533116 47 18409731721180823338 13668630 136 18273217465092544575 13685833 64 18202001045258624313 13836976 161 18333455327060907198 14178184 131 17914895568867995343 14251764 18 18273217500322447809 14461889 52 18265046006475711418 14528608 73 18408323272101661392 15183329 4 17894348861253996657 15348495 7 13398333725290241095 15475509 35 14764077705691744988 15716309 27 18131632297092000151 17134984 74 17967248710989818291 17492 89 18053664681514789334 17844677 252 18343868814140238281 20645477 70 18337671915229631938 21150785 3 17095521816819390775 21267235 1 18273498952858983822 22956985 138 16914275961711799806 23035841 295 17418093235272564751 23081809 10 18411705361711633321 23522609 53 18128002804566643993 23559900 14 18260268577003470648 2871803 45 18334016056362859424 29717793 49 18272656710299746124 3004659 81 18335137562212430386 335352 9 18260555511880581582 3411729 13 16772369920271713616 34797466 226 17346322643064585156 351380 3 18131627881354007911 4073 2 18188492496454430475 4325135 7 18259702306902926175 465052 167 17917711296810192364 6327066 14 17679880477400144708 8509985 295 7925909275195861390 999808 66 18261402178667734251 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 426.3 20.9 2.14 1 38.09 0.23 -0.23 6.7 -4.56 -1.92 0.5 -0.82 -0.11 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 848.511 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 252.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 6 10 3 8 20 13 14 15 17 2 21 5 22 7 4 11 9 12 1 16 19 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.68 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.29 21 0.42 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 5 -0.14 51 0.4 6 0.14 7 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 21 0 0 0 4 0 4 0 1 1