21593026 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 8 8 7 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 9 10 5 14 24 5 7 9 10 8 9 12 11 22 23 10 13 15 25 16 26 17 27 20 28 29 18 19 17 30 31 32 33 34 35 36 37 21 38 39 40 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 1.1555 0.9374 -1.4135 -0.2058 -0.2714 2.3315 -1.4024 2.2728 1.0998 0.9786 -2.024 3.5697 3.4531 -1.6447 -3.2667 4.7433 4.6851 -3.8353 -4.21 -3.1133 -3.8398 -2.0866 -1.1289 -2.2437 -1.3873 3.6414 3.4348 -1.2457 -1.1559 5.7025 5.5989 -4.7142 -4.1295 -3.1062 -3.9097 -5.1805 -4.3734 -3.6114 -3.3936 -4.9022 2.4273 -2.3729 -1.2934 0.6312 -0.5801 0.6519 1.4063 -0.5995 1.324 -1.2685 2.2056 1.2787 -1.2299 -2.6134 2.0843 0.6488 -0.6043 2.9214 1.0407 -2.8918 -3.1664 0.7112 2.0957 -0.7126 2.9818 2.2562 -2.2076 -2.7048 -3.3715 1.1357 -1.0947 3.4735 2.2877 3.6505 0.5479 1.504 0.2656 -2.8835 -3.1946 -3.3668 -1.266 1.0544 0.3145 -0.5142 0.0706 -0.2924 -1.0012 0.3118 -0.7327 0.52 0.0991 -0.4843 0.7267 -0.206 0.6044 -0.0701 0.5347 1.7151 0.0673 -0.1812 -1.2705 -1.4918 -1.8093 0.3875 0.5231 -0.9538 1.2012 -1.2237 0.4142 -0.2194 0.8571 1.367 2.5579 2.0833 -0.8558 -0.1467 0.8238 0.7854 -2.2584 -1.1856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01497BC200000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.1455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18198905816346288201 104564 63 18339924925934054863 10493431 412 18337113371622636120 10967382 1 18188485749508869596 1100329 8 18338800117307692497 11578080 2 17773587407078088305 12293681 160 17183082764510114477 12293681 4 17703514311353899840 12390115 104 18338530745760065292 12788726 201 18196946688478270815 13134695 92 17694497453186896551 13140716 1 18261388923870598736 13540713 5 18333450967515796036 13583140 156 16988836194564520250 14178342 30 18338220644535650632 14464042 87 18338515356670359983 14790565 3 18041862700054546156 15309172 13 18191588549489323569 15420108 30 18051128099757571337 16945 1 17972301933671601204 17138139 8 17840825735179267829 19591789 44 17615969911597823530 20157964 124 17690280409847564073 20261772 1 18333738987337045633 20739085 24 17687205096322993408 20775438 99 16183777350205481431 21041028 32 18119541079000724371 21202864 24 18341338812277789683 21236236 1 18409165549901657638 21501502 16 18334013925869254372 221357 26 17973704055937616727 23184049 59 18116158774753339112 2334 1 18187362168921290094 23402539 116 18336255847300707694 23419403 2 17834921502859994140 23557571 272 18130230461814490494 23558518 356 18191877931274109388 23559900 14 18341608171827062810 25147074 1 18187081785019246972 2748010 2 17107887748934166070 5104073 3 18334848434252767592 56633871 153 17829308213192129282 59554788 170 17903362507207189350 633830 44 17699569134984860805 6438718 38 18343865532478944279 7064713 232 18268707216877035345 7164475 11 18340487875650066990 7471813 234 18053933237113511199 81228 2 18188483708766420929 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 8.6 3.79 1.11 2.97 1.49 -0.06 -0.81 -1.12 -5.71 -0.01 -0.49 -0.32 -2.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 878.564 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 232 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 24 25 31 15 36 26 34 13 11 22 37 29 38 5 40 6 10 35 17 8 21 39 9 20 28 23 12 30 14 33 3 18 19 2 1 32 16 7 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.47 11 -0.29 12 -0.15 13 -0.15 14 0.51 15 -0.28 16 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.57 20 -0.29 21 -0.3 24 0.4 25 0.15 26 0.15 27 0.15 3 -0.87 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.12 40 0.15 5 0.11 6 0.09 7 0.28 8 0.09 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 cation 1 3 donor 3 15 18 19 hydrophobe 6 4 5 6 8 9 10 rings 6 6 8 12 13 16 17 rings 21 0 0 0 0 0 0 0 1 16