70680345 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 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 28 29 30 31 31 31 33 33 33 34 34 34 17 19 19 23 22 25 18 28 20 51 21 52 25 54 26 55 27 56 29 30 32 66 32 16 29 45 24 30 50 18 19 35 20 22 36 21 37 38 24 39 23 40 26 41 27 42 25 43 44 46 47 48 49 31 32 53 33 34 57 58 59 60 61 62 63 64 65 1 1 1 1 1 1 1 1 1 1 1 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 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 16 14 19 18 35 2 1 17 1 20 22 36 1 1 18 4 21 16 37 2 1 19 1 16 2 38 2 1 20 5 17 24 39 1 1 21 6 18 23 40 1 1 22 3 17 26 41 1 1 23 2 21 27 42 1 1 24 15 25 20 43 2 1 25 3 7 24 44 1 1 28 4 31 32 53 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 -0.7388 0.1006 -3.9742 3.9311 -2.3291 3.4984 -6.1335 -2.5913 -0.5787 3.0297 -4.8449 7.0956 5.5824 1.9156 -5.152 1.6389 -1.9972 2.807 0.3268 -2.8658 2.459 -2.6734 1.1125 -4.3124 -4.8509 -1.8947 0.6739 5.1513 2.5892 -5.3429 5.9059 5.9388 2.7632 -6.2401 1.5377 -1.8874 3.039 0.3519 -2.8241 2.4377 -2.7759 1.156 -4.3474 -4.9766 1.6562 -1.8219 -0.8896 0.545 1.3949 -5.5644 -2.3329 3.478 5.0094 -6.6173 -2.0798 -0.8411 6.8689 5.3167 6.0952 1.8213 3.0731 3.53 -7.1324 -6.5529 -5.6967 7.5971 0.9597 -1.0452 1.8177 -0.046 -1.4053 -2.1664 1.0147 4.0599 -3.1948 2.1407 -3.0015 -1.4217 -2.0869 2.0621 -0.7707 0.6406 0.7324 -0.1177 0.3598 -0.0845 -1.5887 2.0628 -1.7157 -0.1805 1.1957 2.8556 -3.1686 -0.0662 2.6862 -2.1345 1.213 -1.2887 4.1611 -2.4782 0.3163 0.1601 0.3762 0.8001 0.3469 -2.1184 2.6902 -1.268 -0.848 1.8467 2.6077 2.2981 3.1038 -3.6415 -3.7442 -0.1521 -1.7999 -1.75 -0.1321 1.8515 4.5468 -4.1275 1.2548 2.0889 1.2988 4.6059 4.6538 4.3143 -1.8455 -3.5234 -2.3303 -2.2199 0.3291 -0.5064 -1.1786 0.5754 0.757 -1.328 -0.8397 -1.9494 -2.072 2.3939 0.5986 -0.4236 1.1319 0.3519 1.1875 0.3338 -0.2998 -0.3041 -0.4067 0.6595 -0.5427 -0.6408 -1.2599 0.1655 -0.2407 -1.6857 -1.4121 -0.1474 1.3856 1.3118 0.1702 0.2751 1.1401 2.4707 1.3787 -1.2329 -1.2594 -1.4131 1.6673 0.4174 0.2551 -2.262 -0.7066 0.6341 -0.4653 -2.6255 -1.3323 -0.4328 -2.0004 1.8803 -0.1318 -2.2066 -1.2329 -0.7351 -2.6178 -2.1529 -0.3479 -0.1209 1.2464 0.8063 2.0658 0.3758 2.4625 2.3963 3.4079 -0.152 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367F1900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.2858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.932 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17912373331198940520 10319926 262 18261099773365499729 10675989 125 16825300014521649733 1100329 8 18131344250493605614 11545043 162 18260548935346440433 11646440 116 17704070669112348010 11828532 37 17098922730960377075 12035758 1 18131062745642255778 12422481 6 18270682098938132819 12616971 3 16845017904666425137 13140716 1 18057039323286920782 13402501 40 18410854326315123420 13583140 156 18411130303960607023 13782708 43 18410575110480674114 14950920 106 18059866107705138593 14955137 171 18273498944938923326 15081414 286 17917441895356199126 15324884 4 18192687120794068733 21033648 29 18128514047255560968 21792961 116 18340770318007106790 22122407 14 17203614766334042921 23559900 14 18259981583073100637 3178227 256 18272662267818836690 350125 39 18270966863801431920 392239 28 17845948432472114699 4073 2 18335141977544091459 484989 97 18410580574586097856 5104073 3 18411987983486758801 7495541 125 18411139151730250424 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 613.44 15.13 4.43 1.75 0.82 1.9 0.24 -6.45 5.44 -0.6 -0.68 -1.31 -0.01 4.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1250.669 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.7 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 10 9 14 19 8 18 16 17 7 3 15 11 13 2 4 12 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.56 10 -0.57 11 -0.57 12 -0.65 13 -0.57 14 -0.73 15 -0.73 16 0.3 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.3 25 0.56 26 0.28 27 0.28 28 0.34 29 0.57 3 -0.56 30 0.57 32 0.66 33 0.06 34 0.06 4 -0.56 45 0.37 5 -0.68 50 0.37 51 0.4 52 0.4 54 0.4 55 0.4 56 0.4 6 -0.68 66 0.5 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 23 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 12 13 32 anion 6 2 16 18 19 21 23 rings 6 3 17 20 22 24 25 rings 34 11 10 1 0 0 0 0 1 4