40430699 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 30 30 30 31 31 32 33 33 33 34 34 34 35 35 35 17 23 16 53 28 33 29 34 28 7 8 9 13 14 36 10 37 38 11 39 40 12 41 42 12 43 44 45 46 15 16 21 22 17 20 18 19 19 24 25 23 28 26 47 27 48 30 31 49 32 50 29 51 29 52 54 55 56 32 57 58 35 59 60 61 62 63 64 65 66 1 1 1 1 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 2 2 1 2 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 6 13 14 36 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -3.6806 0.7527 -1.4445 5.3914 -0.5066 1.0611 0.7817 2.122 -0.1628 2.4611 0.1015 1.2234 -0.4193 2.0237 -1.5785 -0.3854 -2.6567 -1.4813 -2.6562 -1.982 2.2845 2.8946 -3.262 -1.4553 -3.7683 3.4164 4.0265 -1.2479 4.2875 -4.2283 -2.5612 -3.712 -0.7629 6.2392 -1.1157 0.5947 3.0574 1.8152 -0.5698 -0.948 2.8969 3.2192 -0.8127 0.3695 0.8885 1.4664 1.6144 2.7835 -0.5974 -4.6709 3.6139 4.6703 0.8775 -4.7488 -4.9777 -3.7247 -2.5254 -4.5658 -1.0722 0.3179 7.0645 6.6823 5.719 -0.8263 -2.1971 -0.6122 -0.3895 -1.9391 3.2733 -1.8902 2.4143 1.0287 0.51 2.0444 1.5703 2.562 2.0726 3.1045 -0.3838 -0.1362 -0.0288 -1.6089 -0.9086 -2.4882 -2.1457 1.0824 0.0156 -0.8773 0.8134 -3.7147 -3.0069 -0.5736 -1.4665 2.2724 -1.3146 1.5489 -4.5704 -4.218 4.5145 -2.634 5.4679 1.3869 1.6645 2.8921 2.3932 0.8143 1.7504 3.3503 2.5134 1.2263 4.0209 3.3728 0.5869 -0.9586 -4.0406 -2.745 -0.4527 -2.0135 -2.9011 2.3017 0.8762 2.0581 -5.5147 -4.8892 4.9388 4.3363 -3.0239 -1.9945 -3.4986 5.0469 5.6361 6.4297 1.2855 -1.5369 0.7302 2.081 2.649 -1.5525 -0.2138 -1.4993 -2.1597 -2.8981 -3.5797 -3.6034 -0.1652 0.4047 0.5455 -0.8492 0.5459 -0.8405 -0.1297 1.332 1.7666 -0.3939 1.7555 -1.5219 -0.1038 2.3298 0.1693 1.6532 1.5311 2.5858 -1.4958 -0.7901 0.9416 1.2068 -0.18 0.4085 -1.078 -0.8712 -1.5616 -2.2605 -3.4947 -2.8279 -3.9933 -4.2253 -3.102 -4.6373 2.4022 -1.4705 -2.1033 0.4415 3.3914 -0.5111 -1.5321 1.986 3.0148 3.4135 -2.0321 -0.7768 1.9029 0.953 1.8115 0.4359 0.7807 -1.1486 -0.217 -0.0486 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0268EC6B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.2978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.87 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11049842 53 17913523231145299246 11421498 54 17687764034829441463 11578080 2 17976225214145046805 11763715 3 18339367490929398128 12128747 34 17201931319405551630 12553582 1 17626966509919220007 13009979 54 18410296955883181914 131258 43 18124323963509003814 133893 2 17605839346213386606 14114206 34 15865171517488281398 14674994 50 18190718882877806877 14856354 85 18060412509476985634 15324884 4 16459424339283024217 16114785 44 17911209773160952736 17909252 39 16119696647963845245 17980427 26 16687649963438498172 1813 80 18114728439286072206 19319366 153 17466265166998939337 20505436 4 17686106955042713357 20905425 154 16980979303584557801 21033648 29 17912090438861325568 21421861 104 17694783326120726923 229495 10 17750807721353812293 23419403 2 17549774148706391447 23559900 14 16769323250818365439 3380486 77 17700131290533226215 469060 322 17968638468138965442 484985 159 18051668002842934786 513202 73 17607803899063448946 6823239 73 16841101551495751607 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 685.96 7.83 6.38 3.28 6.18 3.38 -1.67 -9.85 4.77 -2.8 -1.79 1.35 2.73 -5.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1509.935 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 9 17 3 11 8 15 16 10 14 6 13 5 7 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.28 13 -0.14 14 -0.14 16 0.08 17 0.14 2 -0.53 20 -0.09 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.81 29 0.08 3 -0.43 30 0.18 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.45 57 0.15 58 0.15 6 -0.81 7 0.56 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 15 17 20 23 rings 6 13 15 16 17 18 19 rings 6 14 21 22 26 27 29 rings 6 18 19 24 25 31 32 rings 6 6 8 9 10 11 12 rings 35 1 1 0 0 0 0 0 1 2