21786582 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 8 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 15 16 11 34 6 10 12 8 9 24 5 6 17 18 7 9 19 20 8 11 13 21 15 22 23 14 25 26 27 16 28 16 32 29 30 31 33 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 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 0.2821 -3.3584 2.2381 -1.0676 0.3476 -1.9617 1.3657 2.5415 0.9146 -3.5756 1.3998 -4.239 3.7545 2.6061 -5.0118 3.7641 -1.1332 -1.4479 -1.5817 -1.8684 0.4967 -3.328 -2.9356 2.8975 -4.0306 -5.2916 -4.1197 4.6567 -5.334 -5.7125 -5.0971 2.6531 4.6904 0.5146 2.1182 -0.4193 -2.1003 -0.7156 -1.0005 -0.6736 -0.049 -0.7652 -2.2525 1.0057 1.3571 -0.8847 -0.1429 1.9932 1.2767 1.2527 0.2203 -1.4909 0.0561 -1.6551 -3.2385 1.6178 1.3468 -2.858 -1.9343 -0.8685 -0.2995 -0.7184 0.6052 1.191 2.3019 3.0774 1.767 3.0565 -0.3101 0.1408 -0.0846 -0.7755 -0.4639 0.4773 -0.1757 0.0587 -0.4 -0.1129 -0.0911 1.2133 0.3746 0.2242 -0.5281 0.4531 -1.3397 -1.4551 1.2053 0.963 -0.5495 0.7639 -0.9335 0.0277 1.454 0.9144 2.1325 0.5529 -1.3314 0.3081 -0.9055 0.2943 0.6965 -0.2039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014C6FD600000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.4255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18343308045739448666 10608611 8 18408323276755324781 10980938 120 18412546534871337846 11471102 20 18412822460850353550 12251169 10 18261957461117867211 12507560 40 18335144189568468611 12654215 9 18411982438272353308 13140716 1 18194672890591116738 13922767 16 18412542106712426928 14178342 30 17763444516018576344 14790565 3 18264495164505530780 15196674 1 18410572902930689701 15219456 202 18407761430582144239 15375358 24 18334855000640466913 15442244 35 18053385400901850441 15653759 3 17967255303964518401 15775835 57 17988647457580677721 16945 1 18339063974460124990 18186145 218 18059586813901978422 20157964 124 18340480064037972549 20645477 70 18271804567218704263 20681677 76 18408605872945560875 21065199 12 18333456447778170827 21524375 3 18057325200088138855 22182313 1 18125709107583420934 22854114 111 18341335573492633635 231179 274 18341897398048546406 23402655 69 18201716241387009709 23559900 14 18188773838134316618 2748010 2 18052803768537075886 293599 30 18268153231211456844 3060560 45 17988928825516074718 351380 180 18408599237236841429 3545911 37 18410014325807688257 5104073 3 18408325462978166323 7832392 63 18271801380231469230 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.44 8.45 2.25 0.83 8.78 0.04 -0.09 2.65 -1.39 -1.06 0.18 0.48 -0.1 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 659.872 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 179.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 40 43 46 17 52 51 44 42 18 48 53 50 38 14 27 7 49 35 30 34 47 32 24 1 36 22 15 16 5 21 28 12 19 45 26 13 41 4 23 39 10 25 11 8 9 29 37 6 20 3 33 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 0.27 11 0.08 12 0.27 13 -0.15 14 -0.15 16 -0.15 2 -0.81 21 0.15 24 0.27 28 0.15 3 0.03 32 0.15 33 0.15 34 0.45 4 0.18 5 -0.18 6 0.27 8 -0.15 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 5 7 8 9 rings 6 7 8 11 13 14 16 rings 16 0 0 0 0 0 0 0 1 9