11167527 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 9 9 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 16 17 18 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 33 34 35 32 33 12 46 19 8 11 13 13 18 17 19 24 9 12 36 10 37 38 11 39 40 41 42 43 44 14 15 45 17 20 19 21 22 23 18 47 25 26 27 28 48 49 50 51 52 53 54 55 56 29 30 31 57 33 58 32 59 34 60 61 62 63 34 64 35 35 65 66 1 1 1 1 2 1 1 1 2 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 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 8 5 9 12 36 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -3.6681 -6.9351 3.7934 -1.0199 4.4995 2.268 -0.8826 5.0724 6.4823 6.8503 5.5331 5.1207 3.1487 2.7838 1.4278 -3.1221 0.5479 0.959 -1.5845 1.0211 -3.9083 -3.3643 -3.6343 -1.5191 0.8619 0.7878 -5.077 -3.4102 0.4688 1.1021 0.3946 -4.1251 -5.7918 0.2352 -5.3158 4.5042 6.4421 7.2015 7.1874 7.645 5.4945 5.4505 5.6367 5.6221 3.5 3.3593 0.2711 -3.3037 -2.623 -4.352 -3.4409 -4.7151 -3.1421 -2.5038 -1.5881 -0.897 0.9082 -5.4805 -2.4989 0.3421 0.8301 0.5121 2.1605 0.2125 -0.0707 -5.8722 4.0896 0.999 3.3948 -0.323 0.9563 1.698 -0.1726 2.282 1.9545 0.6871 -0.0816 3.1205 0.6726 -0.6606 -0.961 -0.6285 0.0763 1.3673 -0.3625 -2.3494 0.5161 -2.0379 -0.6998 -0.2129 -2.9651 -3.0685 0.2158 1.7925 -4.3017 -2.225 -4.405 2.8329 1.2563 -5.0215 2.5649 2.8029 1.7394 2.7639 0.9327 0.1179 -0.6915 -0.7271 4.0712 2.5968 -1.4752 3.8922 2.2049 -2.0522 -2.7526 -2.4318 0.2334 -0.8827 -1.5074 0.2327 -1.2548 0.3323 -2.6053 -0.7872 2.033 -4.7965 -1.1695 -2.6552 -2.2962 -4.9654 -6.0622 3.3749 -0.0217 1.4624 1.2359 -2.2288 -0.1841 -0.1485 0.0813 -0.4518 -0.9652 -0.2115 -0.1577 0.8247 -0.1181 -0.0232 0.0446 -1.0891 0.0134 -0.0805 -1.1263 0.1443 -0.4364 -0.4973 -2.5564 1.4046 1.3852 -1.0275 0.2205 -0.5366 1.4544 2.662 -0.9583 0.0568 0.8139 0.2827 0.7322 -1.2321 -2.0405 -0.8093 0.8023 -0.702 0.7515 -1.0404 0.6566 1.6446 -0.0012 0.5219 -0.106 0.594 -0.8741 -0.765 -3.0998 -2.5992 -3.112 1.4452 1.7256 2.1223 -2.004 0.2922 -1.0731 2.4137 2.6148 3.4794 2.9346 -1.8705 0.3365 1.1942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AA672700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.5274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18267014149348519286 10369192 42 18260274052854346452 11007060 377 18269273646128226824 11135609 201 18412258471573194001 11421498 54 18059297543791598505 1200032 147 17345774988175072411 12047536 79 17909576990668876593 12293681 160 17846503633987802352 12342043 65 13468973018052980005 12788726 201 17758098681626149082 13383668 90 17845663658907780644 13726171 33 17630339549542249433 13782708 43 13479676592172616480 14790565 3 18410855456266036156 15664445 248 17838623258090287366 16628084 112 18045782291962590318 17913733 40 18337688454842604699 19319366 153 18341611491045374873 20505436 4 18131635561056441295 21033648 29 18340764957403099232 21421861 104 18047187449492746114 21424621 283 18412545435803127128 21756936 100 18341610472864020702 23559900 14 17836928898087240391 3178227 256 18262236595838756834 3411729 13 18336550391472457811 376196 1 18201434809539339574 38695281 34 18411418393197567902 4058900 60 18335424525999044222 437815 12 9943811062498832227 4516262 110 18410288078407477029 57724786 102 17910677566905111457 59755656 520 18335419110235298662 613672 6 10879996899706038172 79837 15 18263924508699642251 9658208 31 18340487889278812904 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 679.05 13.86 5.51 1.63 4.27 4.88 -0.03 -17.07 -0.33 0.95 -1.34 -0.93 0.9 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1477.147 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 374.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 16 25 34 35 22 20 1 13 37 24 39 12 32 36 14 3 29 11 23 30 17 18 7 31 6 27 10 15 28 8 38 33 5 9 26 4 21 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.19 11 0.37 12 0.28 13 0.41 14 -0.15 16 0.2 17 0.12 18 0.16 19 0.57 2 -0.19 21 -0.14 24 0.3 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.14 31 -0.15 32 0.19 33 0.19 34 -0.15 35 -0.15 4 -0.57 45 0.15 46 0.4 47 0.15 5 -0.84 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.48 8 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 3 donor 1 4 acceptor 3 16 22 23 hydrophobe 3 5 6 13 cation 5 5 8 9 10 11 rings 6 20 25 26 29 31 34 rings 6 21 27 28 32 33 35 rings 6 6 13 14 15 17 18 rings 35 1 0 1 0 0 0 0 1 1