15997213 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 9 8 8 8 7 7 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 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 18 19 19 20 21 21 22 22 23 23 24 25 25 26 27 28 28 29 29 30 24 18 9 9 10 11 14 12 13 15 16 18 21 16 19 26 12 31 32 13 33 34 35 36 37 38 16 39 40 17 41 42 43 44 45 20 20 23 22 24 25 26 46 27 47 28 29 48 27 49 30 50 30 51 52 1 2 1 2 1 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 1 2 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 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 -1.0707 2.3084 6.2322 6.3145 -2.3791 -4.531 0.3377 0.3223 5.6922 -2.4284 -3.7351 -3.1747 -4.4819 -1.6697 -5.2419 -0.2657 -5.3983 1.6874 1.6529 2.3734 -0.3865 3.7121 2.2896 -1.0731 -0.3908 4.3346 3.6238 -1.7755 -1.0931 -1.7855 -1.4327 -2.9248 -4.3043 -3.6819 -3.1999 -2.605 -3.9968 -5.5007 -2.2031 -1.5753 -4.7426 -6.2475 -5.783 -4.4618 -6.1153 4.253 1.7477 0.1452 4.075 -2.3147 -1.1011 -2.3325 1.7652 2.2253 -2.673 -0.5702 -0.8904 -2.2813 1.3443 -0.9246 -1.5502 -0.9901 -0.9178 -2.2557 -2.1827 0.3185 -3.4888 0.2237 -3.5507 1.3085 -1.0564 0.0122 2.5615 -0.1462 -2.2936 2.7268 3.5593 -1.3835 -2.4573 3.9091 4.7416 4.9166 -1.0459 -0.109 -0.0296 -0.9094 -2.2354 -3.145 -3.0665 -2.1368 1.2184 0.346 -4.398 -3.4802 -2.6091 -3.7986 -4.3365 0.7001 -3.1391 3.4312 -3.4365 4.0448 5.5259 5.8371 -2.0198 -0.5887 -0.3238 -0.9491 1.0775 -0.2615 0.3542 1.0702 -0.4729 -0.3864 1.6393 -0.8222 1.2024 1.4919 -0.6769 0.93 -2.1823 -0.056 0.6609 0.1279 0.1108 -0.2498 0.814 -1.0855 1.0774 -0.0913 0.439 -1.3189 0.8439 -0.3542 -0.8386 -0.8168 1.333 2.7347 -1.9168 -0.5198 1.6386 1.6062 1.1786 2.5844 -0.3186 -0.2383 -2.589 -2.691 -2.445 -0.6659 1.2313 2.014 0.5773 -2.2518 1.5952 -0.536 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F4191D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.2765 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.859 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 16387890078489362010 10622 236 17700964703346787455 11045515 52 18408604786039046059 11069576 57 17193734799174881783 11101153 10 18188789326767503292 11115154 58 18409725197552684167 11331351 85 18201170909705883001 11578080 2 18059558192356444217 12160290 23 17898833674584060841 12633046 712 17272853105147227522 12788726 201 18190171296344280067 13631057 29 18409167689038048678 13690498 29 18268448857910222982 13911987 19 17538587777947112316 14068700 675 18335135401986110638 14251757 5 18265606594381911029 14556957 393 18114763589144812766 14674994 50 18341052900790292425 14790565 3 17182504997621342756 15131766 46 14856733618962281942 15775530 1 18269252617895045352 16087824 20 18192437377747975665 17539 30 18337388236586538937 1813 80 18270695271507715375 20028762 73 17691967064899964081 20775438 99 17547235325678281493 20775530 9 18334294292665288227 21344244 181 17550385138254082157 21641784 216 17968680253965043532 23598288 3 18118963585797415506 24941158 1 17690527078128649365 283562 15 18260833674593280634 3380486 145 18337120024843794521 3388396 114 17826263897428177476 350125 39 18117295678625175544 4017518 198 16827820107931307227 437795 70 17970321851043763335 4409770 3 18194118521750458253 46194498 28 16881043532242461775 463206 1 18263933304840559522 469060 322 15792881922006889177 59025328 239 17840555379482353125 5969126 39 18409449176730914550 6004065 56 17977660140963540480 6677587 24 16392616342584696639 70251023 43 18409730690119744554 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 567.6 10.95 6.4 1.5 6.74 7.93 -0.21 -18.17 -3.59 -5.37 -1.44 -1.74 -0.14 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1232.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 7 9 5 11 4 12 8 6 3 2 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.27 14 0.33 15 0.27 16 0.45 18 0.54 19 0.18 2 -0.57 20 0.09 21 0.12 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 0.13 27 -0.15 28 -0.15 29 -0.15 3 -0.52 30 -0.15 4 -0.52 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.24 8 -0.63 9 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 5 6 10 11 12 13 rings 6 7 8 16 18 19 20 rings 30 0 0 0 0 0 0 0 1 1