23176778 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 16 16 8 8 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 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 2 2 2 3 3 4 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 18 20 21 21 22 23 24 25 25 26 26 27 28 28 28 29 29 29 14 19 5 6 9 20 13 18 17 22 28 23 29 17 37 19 22 19 23 20 26 14 15 16 17 30 31 32 33 34 35 36 38 39 40 21 25 41 24 24 42 27 43 27 44 45 46 47 48 49 50 51 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 14 1 13 17 30 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 42 43 44 45 46 47 48 49 50 51 -1.9084 -0.1231 -4.7177 -1.105 -0.2484 -0.2945 2.9215 1.787 -1.136 0.6968 0.1201 1.7594 -3.9155 -2.414 -4.292 -4.2723 -1.4962 -4.4251 -0.1753 1.4734 2.3327 1.9968 1.4379 2.4306 3.5652 2.9665 3.8958 2.4175 0.7224 -2.1564 -4.1383 -3.741 -5.3619 -3.8099 -3.9422 -5.3563 -1.526 -4.5247 -3.4665 -5.1786 2.0704 3.4813 4.2655 3.1747 4.8496 3.2713 1.802 1.8543 1.1604 0.1349 0.0837 2.0025 -3.0365 1.0882 -0.6042 -3.3256 -4.088 2.2029 1.9434 -1.7166 2.1066 1.9748 -2.0762 0.0548 0.3898 -0.0599 -1.2645 -0.6589 1.2535 2.0311 -2.3157 -2.0307 2.1264 1.9987 2.0747 -1.4635 -1.5242 -1.2024 2.2535 1.866 0.4324 0.8828 -0.8522 -0.281 -1.3666 -2.1294 -1.3547 -1.7081 0.3478 1.7471 1.9471 -2.2319 2.0944 -1.2225 -1.3378 -0.7584 2.3112 3.1464 1.3455 1.8273 0.9533 2.7538 -0.7353 -0.1425 0.362 -1.805 -1.558 0.8415 -1.9766 2.6187 0.2557 -1.3293 1.0068 1.3932 -0.2167 -0.0219 -1.7016 0.4862 -0.6433 1.7395 -0.3059 0.0939 -0.955 -0.969 1.2954 0.34 -0.6506 1.6504 0.6745 -3.3063 3.5594 1.0415 -2.2363 -2.2168 -1.8011 1.473 -0.1008 0.6246 1.2067 2.3395 1.9149 2.1302 -1.9873 0.6004 -1.4446 2.6988 0.9348 -3.9879 -3.4592 -3.5469 4.5611 3.4123 3.5037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0161A64A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.6693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 15652463369254023260 11582403 64 15622251152186607640 12156800 1 14784381488830730314 12422481 6 18119498082256964248 12553582 1 18191871119830192991 12633257 1 18261676965736630771 13140716 1 18410291428402476011 14178342 30 17835786870008209784 14955137 171 17916595237027287643 15463212 79 17465391106694557052 17492 54 17969239884014259182 17921350 177 16879598614374275237 20600515 1 18339365154562310190 20642791 178 18261686886831425053 20691752 17 17603578660202101307 20764821 26 18187649175499906475 20775530 9 17761208821631351786 20905425 154 18123474049162203198 23559900 14 18260255336046201141 238 59 17751953330796848556 3052486 1 17758674834213533788 35225 105 17690284128665730395 392239 28 17915161439473112826 469060 322 17828500076202634722 6287921 2 18131343129243923575 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.37 7.17 4.31 2.62 7.11 2.16 0.63 0.12 0.08 -2.49 -0.27 -1.48 -2.22 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1115.854 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 68 59 56 23 87 58 46 73 75 14 44 38 33 35 47 3 88 39 86 19 20 34 80 85 76 53 57 77 17 25 78 72 84 22 21 13 63 36 40 69 50 6 81 10 32 67 30 66 62 45 42 51 82 26 18 41 43 11 16 65 5 31 52 74 27 4 64 7 49 79 8 48 29 37 70 2 12 83 28 9 54 71 55 61 60 24 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.33 10 -0.62 11 -0.62 12 -0.62 13 0.28 14 0.29 17 0.75 18 0.28 19 0.72 2 1.45 20 0.3 21 -0.15 22 0.39 23 0.39 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.28 29 0.28 3 -0.56 37 0.42 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.65 7 -0.36 8 -0.36 9 -0.79 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 3 10 11 19 cation 3 13 15 16 hydrophobe 6 10 11 19 22 23 24 rings 6 12 20 21 25 26 27 rings 29 1 0 1 0 0 0 0 1 2