20975611 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 16 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 14 16 8 11 23 12 13 29 11 12 11 14 12 14 8 9 17 18 19 20 10 21 22 24 25 26 15 27 28 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 28 29 30 31 32 33 34 35 -1.2645 1.4764 -3.1676 -0.8308 0.1612 -2.2267 3.9151 2.7018 5.2402 6.4258 0.2141 -2.0192 -4.4965 -1.0913 -5.5063 0.468 3.8468 3.898 2.7459 2.7321 5.3401 5.2513 1.518 6.46 7.3621 6.3705 -4.6704 -4.6518 -3.0075 -5.3952 -5.3786 -6.5259 0.999 0.9716 0.4971 3.2382 -0.9314 -1.3987 -1.2023 0.9826 0.749 -1.0948 -0.1694 -0.3292 -1.2762 -0.3591 -0.5776 -0.8728 1.4659 -2.0042 3.7799 -1.7448 -1.7567 0.4529 0.498 0.2821 0.3537 -1.9441 -1.9562 -0.7098 -1.8767 -0.2296 -0.2696 -2.3995 -2.6181 -2.6589 -1.6069 3.4141 3.4312 4.8729 0.0242 -0.0558 0.0104 -0.0241 -0.019 0.0152 -0.03 -0.0672 0.0065 0.1095 -0.032 -0.0001 0.0357 0.0047 0.019 0.0029 0.852 -0.9052 -0.969 0.8028 -0.8977 0.8639 -0.0712 -0.7477 0.1315 1.0231 -0.8347 0.9377 0.0008 -0.8812 0.8878 0.0378 0.8862 -0.903 0.0128 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01400FFB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.565 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410575119334099109 10756046 70 17844243149987510927 10989021 7 18339361967195565561 11265709 11 18410294726625863033 12107183 9 17325481109025228370 12841375 25 18410855494862479045 13257819 101 13398084020228525235 13288520 33 18410856559930284295 13740256 8 18335986484110880563 13862211 1 18411699924056618479 14508225 48 18409719664865219741 15242439 84 11818998478843681702 167882 2 18048318039789056709 17492 89 18266457595197818362 18006028 8 18411697699373880759 187816 3 17894631465327493683 19433438 28 18272925000170047810 200 152 18186517704746050502 20510252 161 18269837527946990136 21029758 11 18409447016087973641 21029758 27 18410857689516901365 21267235 1 18409737274009463250 21304253 13 18272092695289894353 21426921 1 18338516314147341060 2297311 6 18341339916153079886 2306618 200 18129384804561093432 23352939 185 18272378615299222168 23402539 116 18413385427962876431 23557571 272 18271250426353703796 23558518 356 18045794381319452266 23559900 14 18264202685167499128 23845131 108 17405723479962618553 4214541 1 18266740178480884234 5104073 3 18199743636397525506 573450 72 18116987794273804914 68521 5 18409730625531717597 7364860 26 18123753320878673901 77188 2 18339080496698841301 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.22 11.47 3.36 0.6 11.17 4.92 0 -11.34 0.33 -2.28 0.03 0.02 0.03 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 588.588 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 87 43 12 102 62 57 71 48 36 106 105 13 50 29 86 38 15 63 27 97 89 69 77 103 90 4 59 79 64 60 35 2 47 19 66 44 101 83 80 40 3 54 52 9 99 94 56 46 14 96 41 81 98 10 84 22 68 31 104 72 7 33 93 58 95 26 92 73 20 65 78 88 51 67 21 61 8 75 49 91 25 39 6 34 23 100 85 70 24 16 11 42 55 53 82 37 5 76 18 32 74 30 28 17 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.33 11 0.72 12 0.72 13 0.37 14 0.72 16 0.23 2 -0.87 23 0.4 29 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.62 8 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 hydrophobe 1 16 hydrophobe 1 2 donor 1 3 donor 4 2 4 5 11 cation 4 3 4 6 12 cation 6 4 5 6 11 12 14 rings 16 0 0 0 0 0 0 0 1 9