70318604 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 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 15 15 16 16 17 17 18 20 21 21 22 22 23 24 26 26 26 27 27 27 28 28 28 19 26 18 42 23 27 25 28 8 9 14 14 24 20 24 10 13 29 11 30 31 12 15 12 32 33 16 34 35 36 17 18 37 19 38 20 21 19 22 23 39 25 40 25 41 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 8 5 10 13 29 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 -5.7976 -5.0226 2.3794 5.0472 -0.0512 1.6551 3.9336 -0.8992 -0.7281 -2.2045 -1.7121 -2.6023 -1.1801 1.3043 -3.036 -3.8095 2.2046 -4.2397 -4.6271 3.549 1.814 4.4796 2.7648 2.966 4.0991 -6.9595 0.991 5.6818 -0.3623 -1.2467 -0.0079 -2.3147 -1.1569 -0.2509 -1.7713 -1.7352 -2.7329 -4.1093 0.7683 5.529 3.2822 -4.5951 -7.8105 -7.1636 -6.8355 0.865 0.3833 0.6493 6.4045 4.947 6.2156 1.4238 1.2685 3.0009 2.3275 -1.4368 -3.0116 -2.3002 -1.1018 -1.9175 -0.4314 -0.8572 -0.348 -2.375 -1.713 0.1245 0.2856 -0.6589 0.7422 0.8213 -1.0133 0.69 0.0146 1.6967 -3.2293 1.3583 0.5982 3.2582 2.7835 -0.3916 -2.8592 -2.1218 -1.2799 -0.0022 -2.8468 -2.1577 -3.1147 0.0757 0.3653 0.9135 -0.2316 -4.264 1.12 1.2232 0.1529 -0.1875 4.3458 2.8826 2.8841 3.558 3.2152 1.962 -0.6164 2.0476 -0.0019 0.3913 -0.3387 -0.0816 0.2484 0.8267 -1.5438 0.4168 -2.0274 -0.9285 1.6408 -0.1387 1.4051 -1.2613 -0.0118 1.0652 -0.2681 0.1864 -0.0748 0.3178 0.0596 0.1111 0.2562 -0.6722 -0.206 -0.8018 1.4689 -1.3265 -2.3458 -2.84 -2.4342 1.9765 2.5368 1.0527 2.449 -2.304 -0.2475 0.4732 0.162 2.9085 -0.9564 0.3067 -1.4242 -0.2237 0.6245 -1.1773 -0.5309 -1.4887 -1.29 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430FA0C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.5409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.948 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906448823705093358 10688039 33 17969221127370221372 11045977 3 18041005012206959291 11640471 11 17918276471467307222 12236239 1 17917423182368085639 12422481 6 17982465793226072241 12633257 1 18041267829566103130 13140716 1 18334857238661988866 13402501 40 18114456795267891349 13583140 156 18334863805645703363 13782708 43 17458909223945936731 13878862 14 18190440719210222125 14790565 3 18119536694050495044 15081414 286 18409738352505274980 1601671 61 18261675995380178052 1813 80 17770507426339161662 20157964 124 18411134715108037831 20511986 3 17774702238859710220 20739085 24 18333734624473387396 21033648 144 18408879646697659815 21033648 29 17458343001495791781 21033650 10 15482404079334689203 21298829 104 18272088279794826473 22122407 14 18195818375565199361 23227448 37 18410292553636395799 23559900 14 18338238150569914682 23845131 108 18261671570820402699 335352 9 18411419506358774414 3459 110 18116444811196217899 38570 142 18270697445093236260 397830 11 18114757001271589723 4409770 3 14960856979255424711 474 4 18412823581794918579 5104073 3 18260551134069425346 57527293 21 16878215485393354014 57724786 102 18411147908989290200 6034566 193 18046070616773633356 9981440 41 17695041680781802056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.81 12.69 3.54 1.38 9.08 0.14 -0.01 8.72 0.14 -5.16 -0.01 1.8 -0.26 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1177.864 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 11 16 4 18 10 15 14 13 17 9 12 3 5 8 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.14 11 0.14 12 -0.14 14 0.41 15 -0.15 16 -0.15 18 0.08 19 0.08 2 -0.53 20 0.31 21 -0.15 22 -0.15 23 0.08 24 0.47 25 0.08 26 0.28 27 0.28 28 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.45 5 -0.84 6 -0.62 7 -0.62 8 0.51 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 5 6 14 cation 3 6 7 24 cation 6 10 12 15 16 18 19 rings 6 17 20 21 22 23 25 rings 6 5 8 9 10 11 12 rings 6 6 7 14 17 20 24 rings 28 1 0 1 0 0 0 0 1 3