65034 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 8 8 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 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 12 15 14 16 14 15 6 7 13 8 9 24 10 11 25 12 14 26 10 27 28 29 30 12 31 32 33 34 35 36 17 18 37 38 19 20 39 40 41 21 42 22 43 23 44 23 45 46 1 1 1 1 2 2 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 1 1 1 1 1 1 2 1 2 1 1 1 1 6 5 8 9 24 3 1 7 5 10 11 25 3 1 8 6 14 12 26 2 1 12 1 11 8 33 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 -0.298 0.0699 0.207 -0.9888 3.2465 2.7534 3.4001 1.2619 3.6166 4.038 1.9789 1.0641 4.4888 0.4582 -1.1995 -0.7064 -2.5121 -1.0558 -3.3225 -2.8804 -4.5555 -4.1135 -4.9509 2.8495 4.0082 0.8957 3.0839 4.5084 5.1312 3.7218 1.5339 2.0251 1.3318 4.8137 5.3129 4.3226 -0.1253 -1.6242 -1.6503 -1.6226 -0.1476 -3.023 -2.2526 -5.2069 -4.4229 -5.9111 -1.5814 2.189 0.8467 -1.306 0.3001 0.5954 -1.1654 0.179 -0.2909 -1.4636 -1.7523 -1.3058 0.9987 1.0865 -1.2837 3.1424 -0.9186 4.299 -0.0291 -1.4794 0.3143 -1.1359 -0.239 1.6573 -1.5399 0.3295 -0.6293 0.252 -1.4843 -2.4261 -1.4703 -2.8487 -1.9179 0.7404 0.7769 2.0815 3.5068 2.665 5.0487 3.9467 4.7744 0.4123 -2.1893 1.0138 -1.5686 0.0283 -0.0769 0.3976 -1.4775 2.1017 -0.8276 0.5342 -0.8102 0.5883 1.4417 0.5513 -0.9254 0.2263 -1.1469 -0.3043 0.899 -0.335 0.3088 0.5771 0.9842 -0.8968 0.4297 -1.4514 -0.7879 0.7902 -1.6413 1.6127 2.3364 1.7768 0.4698 0.9662 -1.8889 -0.9388 1.0985 -2.1608 -0.4612 -1.1374 -1.1895 -0.6962 0.0478 1.4453 0.9618 1.9301 -1.4268 0.9454 -2.3983 -1.2196 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE0A00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.219 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18264489481914917289 11370993 70 16845287241844329623 11578080 2 17344605081357932762 11646440 116 18410579457847537833 116883 192 18340492153674513324 12293681 4 18334301959335028859 12422481 6 17766030232349497329 12553582 1 18411144657561799641 12788726 201 18337115579209673280 13134695 92 18338227275601217181 13140716 1 18335135453563245738 13675066 3 15502373439177075578 14081887 123 18198894825625327801 14178342 30 17975681802355830090 15210252 30 18113620100962478828 15848700 24 18413384349894163628 1601671 61 18412547647457609324 16752209 62 18041551434556182088 16945 1 18411426133034434498 17349148 13 18187082815115364570 17357779 13 18337097995745036309 18186145 218 17313105263044596226 20600515 1 18040716991240835126 21285901 2 18200882768523152263 21641784 216 18115604676764686020 221357 26 18335973234494988293 229495 10 17273957087228679734 23402539 116 18341323427230512787 23419403 2 17900783254681607292 23558518 356 18047756987925791376 23559900 14 15985107409729801626 25147074 1 18042694906012957052 296302 2 18114467854676510646 3286 77 17131834240261559866 34797466 226 16271927172338982683 34934 24 18263925608817561006 350125 39 18338519630378668468 532947 4 17910116051138840888 6438718 38 18128831741796570969 7164475 11 18337953364367707452 7226269 152 18114451319152531176 81228 2 18262808354195037040 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 444.87 8.7 3.02 1.4 2.47 4.5 -0.14 -2.58 1.55 0.82 -0.09 -0.03 -0.32 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 948.339 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 247.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 3 20 40 46 44 1 43 14 26 22 10 42 27 30 47 24 13 19 28 35 32 37 48 9 33 31 18 38 21 41 17 36 25 7 6 39 23 34 5 2 29 15 45 11 8 16 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.43 12 0.28 13 0.27 14 0.66 15 0.63 16 0.28 17 0.09 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.81 6 0.27 7 0.27 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 5 cation 6 17 19 20 21 22 23 rings 8 5 6 7 8 9 10 11 12 rings 23 4 2 2 0 0 0 0 1 1