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1 1 1 1 13 4 23 14 42 2 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 67 68 69 70 71 72 73 74 75 76 77 4.2179 -5.3355 0.766 1.7771 2.5483 -3.218 -6.6467 -0.4082 0.4099 0.5637 -1.1854 -1.4492 2.6561 1.9318 1.804 3.1224 -2.3266 -2.5548 0.3478 3.3677 3.1912 1.6067 3.1782 4.4591 4.3377 -0.7887 3.9748 -4.6048 1.7805 -0.63 0.6372 -5.2212 -7.0069 -7.3925 2.0906 -0.164 0.5031 -1.6269 -0.5155 -0.9524 -1.9264 3.5291 1.6392 0.9942 3.975 -2.155 -3.2755 -2.8608 -1.945 2.4653 3.6773 3.3637 2.2599 2.4094 3.5979 4.1493 5.2727 5.4476 4.3507 -1.7896 4.211 4.5431 4.2362 2.7888 -1.512 4.5483 -4.8045 -4.9849 -7.1387 -8.4716 -7.1863 -8.0786 -6.7901 -6.4892 2.0059 2.5895 2.6772 -1.4895 -0.744 6.2047 -1.7796 1.8398 -1.2225 -1.2635 -0.313 -1.5604 0.8317 -0.6511 0.0835 -0.6001 0.6584 -2.2844 -2.9737 -1.651 -0.9577 2.195 -4.2097 -3.5421 2.7968 -0.5436 -4.9676 -4.547 2.9845 2.0649 -1.107 4.138 4.3268 4.8938 -1.4508 0.1559 -2.0427 6.7273 -2.4856 -1.4662 0.2675 -1.0234 0.253 1.0349 -0.6885 -1.4823 -3.0114 -2.2939 -1.908 -0.6035 -1.7698 -2.6424 -4.8305 -3.9631 -2.7675 -4.0607 -0.7524 0.44 -5.4035 -4.0803 -4.6902 -6.0498 2.5671 2.2794 1.1958 2.9161 4.5272 4.9258 -1.4385 -0.8311 -2.5035 -1.7499 -1.9152 -3.1126 0.2858 0.5565 0.7849 7.7796 6.7063 6.2286 -2.4449 -1.5021 1.041 -0.707 -0.2368 -0.6732 0.601 -0.6918 -1.2285 -0.4397 0.613 -1.7805 -0.8809 -0.531 0.6618 0.9666 0.4095 -1.9496 -0.0487 0.1069 2.3806 0.0614 -2.3214 0.8558 2.3214 0.2343 -0.1314 -0.5767 0.4242 0.5988 0.6898 0.7558 0.7084 1.5972 1.117 -1.1051 -2.3184 1.0212 1.3931 -2.7444 -1.519 -0.23 1.3909 0.8072 0.857 -2.3199 -2.6936 1.3538 0.1444 0.0446 -0.9132 3.1343 2.6397 -3.0717 -2.5596 2.9765 2.6521 0.4718 0.7315 0.1776 0.9144 -0.4607 -0.7663 0.4852 0.8118 -3.358 1.5573 0.9543 2.6224 1.4561 1.4807 0.5181 1.7061 -0.0221 1.4078 0.142 1.8961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CCB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.0426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.069 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17328839029561430602 10411042 1 18271261429901589548 11115154 58 17403121043465933621 11136131 41 18267579285888972993 12293681 160 18120404148610261460 12788726 201 18122356670042843990 13009979 54 18046624512836027598 131258 43 18191594039276017814 13140716 1 17906161103233192796 13540713 5 17755601356086378758 13692114 37 17404582174066028961 13757389 114 17404307296458829846 13782708 43 17894349965509926667 13955234 65 18265050404712327475 14068700 675 17970627385657736394 14400156 260 18196392354324671457 14790565 3 17333935747515768109 15081414 286 18200601400863199213 15439362 3 17766848599318229500 15475509 84 18265616485791865733 15878777 1 10225782863651326558 16992752 21 18193848042143902366 17980427 26 18052524753975187575 18393751 57 17543061734136959809 19301679 30 17979072687279089403 19319366 153 18261402208041513062 21033648 29 17615973643829724697 21120745 212 18121779427071355038 21344244 78 18337941299462312226 22033318 11 17985298230248096977 22122407 14 18127715888482736041 23845131 108 17616525602887521219 24941158 1 18190476028611259675 3178227 256 18264208191548142328 3380486 145 17838571722803465662 3552219 110 17970920964089378062 376196 1 17553203607231082980 3886686 26 16683956145999430752 4058900 60 17905613555154398809 5912855 24 17613995193226200714 6058803 2 17684670744381815726 6086070 43 18411693254657502359 6697151 62 18264747919172557055 70251023 43 18199489696034182110 79837 15 17041754860132868033 9896288 288 17330832422841740803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.75 11.82 8.83 1.9 26.31 14.06 0.37 -16.66 -3.81 -11.8 -6.6 -1.09 -1.5 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1454.736 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 37 10 38 18 19 13 11 3 17 39 5 14 23 24 34 9 6 12 2 40 8 27 20 32 31 30 35 21 26 4 29 15 33 28 22 7 25 16 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.68 10 -0.18 13 0.45 14 -0.33 15 0.27 17 0.3 18 0.3 2 -0.57 22 -0.15 23 0.28 26 -0.15 27 0.26 28 0.57 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.33 33 0.27 34 0.27 35 0.28 4 -0.81 5 0.05 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.4 7 -0.81 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 cation 5 16 20 21 24 25 rings 5 5 10 14 19 22 rings 6 19 22 26 29 30 31 rings 6 4 8 9 10 13 14 rings 6 6 8 11 12 17 18 rings 35 1 1 0 0 0 0 0 1 1