68219514 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 53 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 20 10 13 12 29 14 35 18 37 10 15 17 16 17 15 33 34 19 20 36 11 21 12 22 23 13 24 14 25 26 27 16 18 28 19 30 31 32 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 2 6 11 21 1 1 12 3 11 13 24 1 1 13 2 12 14 25 1 1 18 5 16 19 30 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 7.9142 -2.899 -4.6536 -4.4666 3.2071 -0.7597 0.7795 0.4771 5.0829 -2.113 -2.9503 -4.3571 -4.2653 -4.5882 0.4085 1.3438 -0.4878 2.7782 3.6638 5.8855 -1.9305 -2.8061 -2.6883 -5.1132 -4.8926 -3.8895 -5.6104 -1.2434 -5.5416 2.9463 3.3369 3.5164 1.3513 -0.3278 -4.6789 5.2309 4.1568 5.7589 5.6038 0.1677 -0.2822 2.152 -2.5879 -0.8279 0.1354 -1.3527 2.1619 0.0624 0.681 1.0973 0.9784 -0.2202 -1.5359 0.8336 -0.1059 -1.1726 0.0848 -0.1372 -0.132 1.5172 0.3995 2.1034 0.8799 -0.1038 -1.7392 -1.5308 -1.9458 2.0365 1.0953 0.543 -1.1651 2.6712 2.7282 -3.4149 1.0066 -0.6741 -1.1464 0.581 0.7793 1.0383 0.3987 0.8269 -1.8544 -0.0689 -0.6586 0.032 0.1404 0.3118 -0.8925 -0.3544 0.5811 -0.1142 -0.1908 -0.5554 -0.3593 -0.826 0.4254 1.3409 0.9951 -1.7258 -1.2344 -1.1385 1.472 -0.9319 -0.5051 -0.3414 0.778 -1.2187 1.2222 0.7816 -0.0546 0.2782 0.3616 -0.2141 -1.9974 1.7339 2.1233 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0410F27A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.0418 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201432619438165810 106641 1 18343017843811231546 10912923 1 17676778638162594036 11315181 36 18113616806758907257 11401426 45 18343018865654881501 12091667 2 17917987282913799900 12236239 1 17894631457544180196 12507557 5 18272652354981660745 12596602 18 18334570244741272552 12616971 3 17022913332273250261 12670546 56 16877939455812884076 13214271 11 18343581824551587477 13675066 3 18060706082537474333 13964095 4 9223237364614662218 14251764 18 17821451261269292096 15048467 5 15123508099291964528 15183329 4 13470690339515185544 15788980 27 16660365865867839853 17834072 8 12035724323226024538 18785283 64 17914892265283231384 19489759 90 18040713662519893961 200 152 15791729698356018908 21637258 2 16733251418506196152 23198884 109 12607403312777480378 23402539 116 16950280693949394661 23559900 14 18195543510147401510 2838139 119 14836402554080306810 2916195 48 17917703613372286048 5104073 3 18129671793922611554 59682541 35 17774438407524353426 59755656 520 15769765867597737092 67856867 119 17822296833446634268 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 380.12 16.33 1.72 1.11 26.25 0.13 0.16 0.68 -5.74 -3.02 -0.15 0.75 0.19 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 758.033 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 41 64 93 27 92 30 124 81 126 127 33 122 109 107 94 46 62 63 102 108 114 120 40 61 43 133 121 10 57 20 69 22 34 74 131 86 50 110 73 59 55 123 112 21 5 79 75 56 88 111 129 116 49 104 113 106 89 44 32 76 96 13 82 72 53 6 19 9 115 128 103 85 54 95 119 90 132 101 35 70 98 14 58 51 71 52 31 65 45 97 117 130 80 39 118 17 67 37 48 125 18 4 25 38 8 87 100 66 42 36 11 78 77 16 99 47 7 83 105 3 91 84 26 2 15 60 29 68 12 23 24 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.19 10 0.54 12 0.28 13 0.28 14 0.28 15 -0.07 16 0.05 17 0.04 18 0.46 19 0.27 2 -0.56 20 0.46 28 0.15 29 0.4 3 -0.68 33 0.4 34 0.4 35 0.4 36 0.36 37 0.4 4 -0.68 5 -0.68 6 0.05 7 -0.57 8 -0.88 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 6 7 17 cation 5 2 10 11 12 13 rings 5 6 7 15 16 17 rings 20 4 4 0 0 0 0 0 1 1