650071 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 19 21 21 21 22 22 22 18 19 9 11 20 21 17 20 12 17 36 8 9 23 24 10 25 26 27 28 29 30 31 13 14 15 16 15 32 16 33 34 35 18 37 38 20 39 40 22 41 42 43 44 45 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 -4.6133 3.8465 -3.0634 -1.8381 -5.1383 -1.626 5.8102 6.6502 4.5906 7.8433 2.4938 -0.2493 1.9895 1.6411 0.6131 0.2647 -2.3219 -3.8197 -3.8212 -4.1239 -3.187 -1.9408 6.4157 5.4824 7.0059 6.0359 4.9061 4.0017 8.4318 8.4965 7.5187 2.629 2.0374 0.292 -0.396 -2.1819 -4.1541 -4.1098 -4.2131 -2.743 -3.3016 -4.066 -2.0007 -1.0511 -1.8024 1.5771 0.0821 -1.916 2.7831 -1.1338 0.9609 -0.4875 -0.1897 0.4195 -1.1262 0.2992 0.7402 1.3292 -0.5126 1.5503 -0.2911 1.9387 1.8611 0.0061 -1.0525 -2.9906 -3.8476 -0.3695 -1.5347 0.8467 -0.2942 1.4672 0.2729 -0.8942 -1.026 -2.1694 1.9996 -1.3173 2.372 -0.9313 0.3253 2.8263 1.0993 -0.3413 0.15 -2.581 -3.5948 -4.6796 -3.2519 -4.25 1.2929 -1.0189 0.628 0.646 0.0017 -0.8292 0.2271 1.4659 0.1435 1.5683 -0.972 -0.8776 -0.1866 -1.7109 -0.1391 -1.6636 -0.1038 -0.3082 1.7105 0.6801 -0.3096 -0.2444 -0.6803 0.2341 1.4341 2.3678 0.0771 1.0584 2.4615 0.6955 1.6369 0.3795 -2.3236 0.4855 -2.243 -1.397 -0.7025 -1.0356 2.6715 1.8232 -1.3194 -0.0591 -0.9515 -0.4736 0.7645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009EB5700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.8987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18060412530840896504 10319926 262 18271530819209756446 12523318 42 18412545409547656576 12596602 18 18334289860750123568 12633257 1 17986133965916095193 12670543 26 10881398725744921960 12838862 33 18340765950088832505 12838863 1 18270389620698802511 13668630 136 14923954452512060528 14081887 123 18271258152868065301 14844126 61 18409167736024453915 15003188 33 9367083163709911480 15183329 4 9799693701707574936 15188451 53 18259981591472500894 15348495 7 18272927250590499296 17780758 139 18408599258315961096 17913733 40 16988848259322970462 19377110 9 18115026428807454276 21637258 2 17168139023573840720 229767 44 18409448098452238370 23198884 109 9367352539557741866 23559900 14 18055941830056177246 2838139 119 12967127216639018730 328310 18 11887668502961972250 397830 11 18270950350343353872 445580 42 18042698371577461339 484985 159 18261379083837546159 5104073 3 18270671070058131456 5364581 5 18058159699845079856 559249 180 17967529047868363757 602551 16 18340216261917969134 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 428.14 15.27 3.08 1.54 29.35 2.69 -0.11 3.74 -10.05 -5.21 -0.06 0.87 0.05 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 840.986 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 96 38 80 90 13 134 78 121 75 59 118 3 16 123 37 86 53 131 95 116 113 22 30 55 74 87 42 84 92 67 40 24 83 76 57 135 117 4 130 20 101 9 110 111 31 56 85 50 23 54 82 34 124 64 112 61 15 44 41 108 17 32 91 36 7 70 46 120 115 69 97 52 10 136 18 129 68 33 138 77 105 26 48 8 99 104 98 72 88 27 125 11 19 137 63 132 6 49 119 128 122 25 106 35 73 28 103 14 65 43 109 81 58 71 93 39 127 45 79 66 107 94 100 47 133 114 21 12 126 1 5 89 139 60 29 62 102 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.46 11 0.08 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 0.29 19 0.29 2 -0.36 20 0.66 21 0.28 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 4 -0.57 5 -0.57 6 -0.55 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 10 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 11 12 13 14 15 16 rings 22 0 0 0 0 0 0 0 1 2