20111961 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 20 20 11 17 20 18 20 5 6 7 10 11 21 8 22 23 9 24 25 9 26 27 28 29 12 30 31 13 14 32 33 15 16 34 35 36 17 37 19 38 18 19 39 40 41 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 5 4 10 11 21 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 -1.0641 3.4079 4.6799 -2.6743 -1.6573 -3.6793 -2.1158 -4.3739 -3.3475 -2.3245 -0.6936 -1.3005 0.7391 -1.9788 1.3345 1.4813 2.6649 3.3912 2.8272 4.6836 -1.1522 -3.2245 -4.4088 -1.4321 -1.593 -5.2633 -4.6913 -3.1234 -3.7367 -3.0197 -2.9065 -0.5955 -0.7223 -2.6658 -1.2314 -2.5465 0.8123 1.0173 3.4025 4.9634 5.4347 0.2386 0.6023 -0.7775 -0.5979 0.4384 -0.498 -1.9431 -1.8505 -2.7994 1.8193 0.2024 2.9586 -0.0783 4.3175 0.4594 -0.8835 0.1709 -0.6171 -1.1601 -0.002 0.3574 -0.3597 0.2996 -2.0208 -2.2846 -1.8054 -2.183 -3.6383 -3.2106 1.9795 1.8961 2.8749 2.9075 4.4624 5.1165 4.4201 1.1028 -1.3071 -1.7816 -0.6568 0.791 2.2021 -1.6824 -0.1706 -0.0291 -0.1293 -1.0871 -0.1618 -1.0269 -0.4155 -0.0296 1.0296 -0.0678 0.7417 0.0094 -0.4017 1.6238 -0.627 0.2362 1.3723 -1.3863 -1.0964 -2.0764 -0.9158 -1.0173 0.7372 -0.3873 -2.0204 -1.0822 0.5234 -0.8617 0.8986 0.7661 -0.997 -0.8306 -0.0222 0.9397 -1.0978 2.5112 2.049 -2.2195 -1.2945 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0132E25900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.1291 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18187644764695009709 11543360 7 18341621434121531478 11578080 2 17535425401779404788 11796584 16 17843124697944966518 11833330 49 18338223938607086177 12173636 292 18123175823660044133 12403260 363 18261107500676588576 12553582 1 18410288159921859819 12714826 92 17989202646718190071 12788726 201 18335696109945543451 13009979 54 17898265261057621530 13583140 156 17702358695143069418 14251757 5 18335695036509804597 14386348 63 17060621117913198510 15475509 8 18273218599913138759 15842332 3 17969494905828444882 15906896 17 18189625934334722329 16752209 62 18341319025147562127 17349148 13 17386272260457378504 1813 80 18129390461169989999 192875 21 17023447708194386024 19862831 5 17822003241934489023 200 152 18113335340435558110 20600515 1 17986688154104636103 20671657 53 18269836591739077903 20871999 31 18343303660456474623 21524375 3 17755865216827383625 22094290 60 18413671305254425142 22620623 9 18059844031494368685 22849341 161 18269568298623621603 22907989 373 18337940204508980125 231179 274 14562527401619550822 23382010 3 16589136303091616099 23402539 116 18334296461191177726 23402655 69 17531238448520459990 23557571 272 18201140127095446224 23559900 14 18271514390390208360 23598288 3 18189053088829411369 23598291 2 17897717674365812794 25147074 1 17895749570358830426 3057174 1 17477472115712179277 3082319 5 18113612395811858370 4921388 177 17988652843453985513 495365 180 13334997414228223888 531348 171 18194697973232053358 603831 33 18259701194548620330 6049 1 17632004299939412672 621550 5 17775288312958940025 6786 2 17194638176894417089 7164475 11 18336819801769788150 7364860 26 17691113156496756797 7471813 234 18334852857562894228 7615 1 17896307039707278040 81228 2 18343577435232167665 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 389 8.31 3.24 1.48 4.93 3.89 0.34 -4.14 -3.85 -4.99 -0.19 0.89 -0.23 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 827.653 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 60 42 62 26 18 44 56 37 70 65 17 51 39 28 30 23 43 47 67 69 20 52 15 34 35 33 31 53 46 54 22 25 59 40 1 32 13 36 68 63 29 16 55 61 12 64 11 49 66 24 8 38 41 9 21 48 14 57 19 10 5 45 3 50 27 58 4 6 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.57 11 0.42 13 0.09 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.56 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.81 5 0.33 6 0.27 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 5 2 3 17 18 20 rings 5 4 6 7 8 9 rings 6 13 15 16 17 18 19 rings 20 1 0 1 0 0 0 0 1 2