41226684 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 16 8 8 8 8 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 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 23 25 25 25 27 27 28 28 29 30 31 32 32 32 33 33 33 23 24 20 29 32 30 33 26 13 15 39 14 20 42 22 24 24 26 48 11 12 15 14 34 35 13 16 17 36 37 38 18 40 19 41 19 43 44 21 22 45 46 23 47 26 27 28 30 49 29 50 31 31 51 52 53 54 55 56 57 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -0.9883 -5.724 5.1222 5.7622 0.8053 -1.1679 -4.4195 -1.5335 0.7093 -3.0463 -4.4734 -1.97 -0.8031 -5.0933 -2.5216 -1.8765 0.4579 -0.6218 0.5261 -4.796 -3.9128 -2.6782 -2.577 -0.579 2.7673 1.3333 3.6018 3.2784 4.624 4.9473 5.4584 4.2134 5.1752 -4.6144 -5.0398 -5.0364 -6.1511 -2.9871 -0.5282 -2.7588 1.3521 -3.6264 -0.5433 1.4878 -4.5139 -3.6226 -3.3333 1.2682 3.1622 2.604 6.507 4.7832 3.4228 3.8156 5.9656 4.8141 4.3973 3.3683 1.3494 0.6498 -0.7958 0.049 -3.2402 -0.1428 1.758 1.6819 -2.3021 -1.9459 -1.8029 -2.4074 -1.3437 -3.1834 -0.8921 -2.1454 -0.6204 -1.2387 1.1225 2.2061 2.4789 3.3983 2.1433 0.4219 0.687 -0.0682 0.6632 0.4142 -0.3174 -0.076 1.1508 -1.0202 -1.2382 -2.8461 -2.0519 -1.1217 -3.7767 -3.8106 -0.3979 -2.6272 -0.2378 0.0809 -1.0219 3.1197 1.9348 4.0652 2.1722 -0.2338 1.0088 -0.2702 1.2931 0.4271 2.132 -1.4017 -0.0875 -1.7901 1.0397 -0.0864 2.2547 -2.2492 -1.7288 -0.4627 -1.2966 -0.9077 -0.0314 0.2574 0.3929 1.0432 0.571 -0.8811 -0.6596 2.1143 1.1185 2.6718 2.1801 -0.8585 -1.4467 -0.6286 0.3944 -0.0901 -0.5357 -0.8242 -1.5404 0.7395 1.0102 -1.2695 0.0058 3.234 -3.5302 1.2185 0.6631 -1.7149 -0.7019 -1.4343 -0.9983 2.5104 0.7374 -1.9242 3.4982 2.636 -1.5312 -2.469 0.7834 0.6601 -2.5181 1.5117 0.2169 4.1583 3.4578 2.953 -4.1849 -3.9767 -3.4878 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 027511BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.9593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18270103614267805271 11578080 2 17916576695331555800 11828532 37 17973716180830778807 12422481 6 17461131332354772722 12712778 12 18189597479764955513 12788726 201 18261400013165232216 13947920 75 18259704497821485112 14415360 78 15694591308397905808 14931854 50 18261946376450569519 15297060 5 18270674269460217785 15629462 23 16555673530252280896 16752209 62 18114468933061234426 22121540 332 17623325713344590857 23419403 2 17487887028793855937 23559900 14 18411142467619401252 244849 19 17846776291929267234 3027735 51 18340216206120824047 3052486 1 18186793695302504656 3383291 50 18339919416240301823 508706 21 18270139932336699430 6287921 2 17619055136929857001 7226269 152 18334569170266452105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.57 12.24 3.74 2.72 8.25 0.64 0.37 -0.09 -5.14 -5.3 0.26 4.35 -0.37 2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1371.818 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.2 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 42 82 14 45 16 55 86 60 49 96 7 40 94 65 5 47 88 37 52 26 85 17 54 51 29 79 92 46 30 15 31 73 48 2 35 59 70 87 61 19 32 25 24 57 77 13 36 75 63 56 72 84 39 74 89 6 50 22 81 53 80 62 18 78 90 11 23 43 33 83 71 38 44 66 58 41 69 10 12 20 95 21 91 34 4 67 68 76 28 9 64 27 93 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.08 10 -0.18 11 0.18 13 -0.15 14 0.3 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.57 21 0.24 22 0.05 23 -0.11 24 0.44 25 0.09 26 0.54 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.08 31 -0.15 32 0.28 33 0.28 38 0.15 39 0.27 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 47 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.03 7 -0.73 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 9 donor 5 1 8 22 23 24 rings 5 6 10 12 13 15 rings 6 12 13 16 17 18 19 rings 6 25 27 28 29 30 31 rings 33 0 0 0 0 0 0 0 1 6