19652155 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 16 16 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 12 12 12 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 22 22 22 23 23 24 24 9 11 19 13 20 13 11 19 30 19 21 36 8 9 10 11 13 12 14 15 25 26 27 16 28 17 29 18 31 18 32 33 22 34 35 23 37 38 39 40 41 24 42 43 44 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 1.5964 4.4454 -2.1804 -0.237 2.1107 3.9528 -0.8595 -0.2085 0.0061 -2.2438 1.13 -0.2582 -0.8362 -2.6562 -3.1763 -4.0011 -4.5212 -4.9336 3.4781 -2.8665 5.3265 -4.3207 5.4072 5.8461 -1.0106 0.6355 -0.6329 -1.9426 -2.8719 1.7699 -4.3225 -5.2475 -5.9808 -2.7926 -2.4075 3.2659 5.6492 5.9581 -4.7877 -4.4089 -4.8759 5.1068 5.8895 6.1665 1.1403 -2.6808 -1.6868 -2.8817 -1.4152 -0.0894 0.7155 -0.5497 1.7217 0.9927 -0.462 3.1677 -1.7982 1.3298 0.925 1.5989 1.194 1.531 -1.3212 -2.8901 0.2355 -2.5665 1.6768 2.1125 3.319 3.7279 3.6154 1.386 0.6627 -2.3681 1.8603 1.1401 1.7396 -3.6124 -3.3125 0.6382 -0.4236 0.0459 -2.1253 -1.8304 -3.4658 2.4116 3.175 1.4242 1.0139 0.6482 -0.3229 -0.096 0.6846 0.0041 0.3909 0.3163 0.7596 0.1295 0.6305 0.9521 -0.0414 -1.1597 1.1647 -1.4136 0.9107 -0.3784 0.4029 -0.6862 -0.3367 -0.9553 -0.7157 -1.9021 1.7335 1.2468 0.0254 -1.9783 2.1752 0.7889 -2.4175 1.7164 -0.5763 0.1341 -1.5866 -0.1582 -1.1499 0.5374 -0.0687 -1.761 -1.2362 0.0274 -2.115 -2.6763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012BDE3B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.8967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.557 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18340774818943006584 10906281 52 18128830646706653969 1100329 8 18342731893499613027 12616971 3 18040427764323097514 12788726 201 17916590821690372056 13140716 1 18271791420038883811 13583140 156 17387699301569250042 13911987 19 18411136896788277485 14251757 5 18339927124820231750 14790565 3 18198632020882385841 16945 1 18126268767138089475 19591789 44 18412818084558779963 20871999 31 18339921618708808750 21049683 271 17758684729713078535 21236236 1 18413106186611953935 22182313 1 17914597583080995208 23227448 37 18041569130122303892 23402539 116 17915163633995535625 23557571 272 18130517439166345462 23559900 14 18272366418130236154 23569914 2 16228819693870715692 25147074 1 18335411379568648042 255183 451 17479737569064037319 2748010 2 18199167629073195187 3004659 81 18338232657860117546 350125 39 18339361967796549563 5104073 3 18340758287091918674 6034566 193 17316509446177030684 67856867 119 18335412475175315314 7237137 82 18340206396420307887 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 479.91 11.83 3.64 1.29 10.73 1.71 0.31 -2.89 4.46 -0.37 0.39 0.18 -0.64 -2.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 983.699 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 5 12 15 14 16 11 8 13 6 10 3 4 7 17 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.08 10 0.05 11 0.1 12 0.18 13 0.81 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.5 2 -0.38 20 0.28 21 0.44 23 -0.29 24 -0.3 28 0.15 29 0.15 3 -0.43 30 0.37 31 0.15 32 0.15 33 0.15 36 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.49 6 -0.73 7 -0.05 8 -0.09 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 24 hydrophobe 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 11 rings 6 10 14 15 16 17 18 rings 24 0 0 0 0 0 0 0 1 7