15051736 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 21 23 23 24 25 25 26 27 27 28 29 29 29 30 31 31 31 33 33 34 35 35 35 36 36 37 37 38 38 38 39 39 39 40 40 41 41 42 13 17 17 26 22 29 23 32 22 24 34 26 30 38 30 39 32 34 15 16 22 18 21 32 58 59 16 17 43 18 44 19 45 46 20 23 47 21 24 25 48 49 28 27 50 31 28 30 51 33 52 53 54 55 56 57 36 37 35 60 61 62 40 63 41 64 65 66 67 68 69 70 42 71 42 72 73 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 15 12 16 17 43 3 1 16 12 15 18 44 3 1 17 1 2 15 19 3 1 19 17 20 23 47 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 -3.1522 -3.4749 1.861 -3.4957 0.7394 0.3923 -4.5878 1.1017 2.7692 -4.5172 2.5547 -0.2487 -2.1556 -5.1828 -1.6032 -1.2228 -2.4801 -1.667 -1.7089 -0.9184 -1.1748 0.7779 -2.6384 0.0883 -0.4211 -4.4709 0.5707 0.8254 3.0093 1.3649 -5.4321 -4.4077 4.1 1.7097 1.944 5.0156 4.1981 1.4158 3.153 6.0295 5.2119 6.1275 -1.7366 -1.1225 -0.8605 -2.494 -1.015 -3.227 -2.0691 -0.6159 1.5936 3.3468 2.7459 1.0476 -5.8727 -6.2348 -4.9153 -5.9082 -5.0535 1.7234 2.9934 1.317 4.9476 3.4884 2.4717 0.7835 1.2224 2.937 4.2312 2.6493 6.7415 5.287 6.916 -0.3436 -2.0979 -2.2637 1.0659 -3.9293 1.0025 -2.2588 5.039 3.5065 1.521 0.4536 -1.8744 0.3397 2.5769 -2.2185 -1.8235 -1.2681 -0.4835 -0.4511 0.6916 1.0549 -2.7989 0.1405 1.3538 2.0747 -2.5197 2.7333 2.373 -3.113 3.8208 -3.3734 1.7045 -2.3791 0.5496 0.1895 -1.608 -2.4673 6.2081 2.5963 -0.9255 -1.7846 -1.0137 -3.2666 -2.5758 0.001 -0.6378 -1.1381 -0.6525 0.6474 2.3541 2.8984 -3.3986 -4.0294 3.9674 -2.7927 -3.7057 -4.2539 3.1312 2.6941 1.0495 -0.0841 -0.663 -1.5289 -3.0612 6.2088 6.2733 7.0805 3.0149 2.4316 1.6329 -0.3241 -1.8515 -0.4813 -1.0651 0.4288 -0.6729 1.3502 -1.7885 2.2735 -1.5891 -0.8506 -1.5428 3.3626 1.5648 -1.3317 -1.7836 1.4314 -0.9932 -2.3781 -0.1816 -2.8952 0.9079 0.2756 -1.0635 -1.3122 1.9813 0.9917 -1.6584 -0.3994 -0.9316 0.39 -0.5732 -1.5731 0.371 2.1548 0.1502 2.4449 3.882 -0.566 1.5388 -1.5963 -2.5656 0.1062 2.2111 1.4948 -0.756 -3.1478 -3.4574 -3.5983 1.4109 2.4572 2.7683 -2.6915 0.9534 -1.5772 -0.0306 -2.6145 1.1853 -0.2935 0.7608 1.8739 0.4321 4.5194 4.0218 4.1541 -1.6477 2.1085 -1.8824 -2.4867 -0.9664 -3.5532 -2.488 -2.4443 -0.4513 3.2925 2.0185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABD800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.1143 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.906 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12128747 34 17417800687210795761 12156800 1 15982055169751448458 12422481 6 18197223542212439808 12857493 111 18336530674068984645 12977781 61 16881607581702659027 13383661 66 16455472178991077746 133893 2 18189066441771899551 14394314 77 18337968852410972908 14400156 266 18202290182240740111 14840074 17 18339930320839817790 15840311 113 17127903336127154377 16114785 44 17910091530737927600 19319366 153 17545886383007248213 20642791 178 18341346538586448791 469060 322 18409731721033636962 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 784.83 10.49 6.06 3.28 3.68 7.89 1.79 -8.22 5.3 2.04 -4.06 -0.51 0.83 -3.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1691.655 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 426.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 64 36 69 38 48 43 21 17 37 68 66 40 28 44 73 23 24 26 55 46 30 51 2 62 12 41 42 27 39 34 50 18 20 35 9 52 65 74 49 61 6 11 3 58 57 71 47 59 15 25 67 13 31 22 63 72 4 8 60 14 10 5 45 7 19 29 53 56 32 70 33 54 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.26 10 -0.57 11 -0.57 12 -0.36 13 -0.49 14 -0.8 15 -0.05 16 -0.05 17 0.65 18 0.46 19 0.14 2 -0.43 20 -0.14 21 0.1 22 0.78 23 0.28 24 0.08 25 -0.15 26 0.66 27 -0.14 28 -0.15 29 0.42 3 -0.43 30 0.7 31 0.06 32 0.78 33 -0.14 34 0.66 35 0.06 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.43 40 -0.15 41 -0.15 42 -0.15 43 0.1 44 0.1 5 -0.57 50 0.15 51 0.15 58 0.37 59 0.37 6 -0.23 63 0.15 64 0.15 7 -0.57 71 0.15 72 0.15 73 0.15 8 -0.56 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 11 acceptor 1 14 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 13 17 19 20 21 rings 6 20 21 24 25 27 28 rings 6 33 36 37 40 41 42 rings 7 1 12 13 15 16 17 18 rings 42 4 0 4 0 0 0 0 1 2