16247418 -OEChem-04192401203D 59 61 0 1 0 0 0 0 0999 V2000 0.3735 2.3368 0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 4.4762 0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.8455 1.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 -2.5091 -0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4601 -1.6784 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -3.9606 0.7633 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -3.1938 -1.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 0.4339 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 1.4099 -0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 1.8142 0.5002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 3.6431 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 2.8320 0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8206 3.1967 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 3.5877 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 3.3218 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 0.5239 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -0.9068 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9844 2.7147 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -1.3845 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -1.7724 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 1.5113 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 0.9452 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -3.1154 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 -2.7276 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 -1.1945 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5053 -0.7202 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -0.3856 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 -3.5931 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6126 1.4299 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7240 0.5893 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6566 -2.8090 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -3.4063 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -2.2545 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 4.6964 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 3.0292 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 2.1762 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 3.2353 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 3.8563 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 2.5663 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 3.9692 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 4.2037 -3.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 1.0822 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 3.5090 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 3.0504 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.7044 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 -1.3535 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 2.7675 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 -0.8321 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -4.6398 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 2.4666 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7207 0.9592 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8030 -3.6149 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9974 -3.1564 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0613 -4.2186 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -3.0355 2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 -2.6442 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 -2.7921 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 -1.4486 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -1.8791 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 25 1 0 0 0 0 4 31 1 0 0 0 0 5 26 1 0 0 0 0 5 31 1 0 0 0 0 6 23 1 0 0 0 0 6 32 1 0 0 0 0 7 24 1 0 0 0 0 7 33 1 0 0 0 0 8 21 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 42 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 16247418 > 1.2 > 1 68 6 115 40 124 47 105 69 113 106 84 7 92 110 45 4 121 119 36 122 108 112 31 56 114 35 103 81 22 61 37 13 39 15 87 117 52 14 23 80 116 62 49 24 83 60 28 73 67 127 118 126 3 46 98 21 9 41 51 93 17 109 38 57 10 8 18 50 58 99 48 43 91 111 16 89 29 76 101 85 79 64 88 96 100 90 107 95 104 71 120 86 72 32 12 30 27 66 75 33 44 65 34 53 125 78 94 2 63 20 5 102 25 54 77 42 11 26 59 97 55 82 70 123 19 74 > 38 1 -0.43 10 -0.55 12 0.36 15 0.66 16 0.54 17 0.09 18 0.34 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 0.12 23 0.08 24 0.08 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.56 32 0.28 33 0.28 4 -0.36 42 0.37 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.36 7 -0.36 8 -0.57 9 -0.73 > 12.6 > 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 11 13 14 hydrophobe 5 4 5 25 26 31 rings 6 17 19 20 23 24 28 rings 6 22 25 26 27 29 30 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 00F7EA7A00000001 > 100.9579 > 66.131 > 11136131 41 18263635342158899090 11756154 67 18196938773123069702 11828532 37 17968391103945760707 11963148 33 18123184877926325503 12107183 9 18198071270685339433 12166972 35 17822298920505217382 13150687 139 17973463267386853644 13533116 47 18337673122189327961 1361 2 18339363079607478049 14068700 675 18265054639671329104 15250474 111 18199742721505823647 15264996 154 18339374023369752510 15799311 1 18267882742771457169 15803439 3 17174660385888940780 17492 89 18409165476476270257 19319366 153 18194966477080761884 1979834 28 17703508792141537063 21133410 52 18410853253576106582 21360443 120 18191310575164277684 23559900 14 18341322319872723305 373842 8 18340767139177854827 404807 78 17537453085941170323 4435113 14 17968950824215351731 50009960 94 18188190066448912187 5309563 4 18269273473907431208 7970288 3 18194117421785273642 9555976 147 17632585916580059123 > 622.21 17.5 6.51 1.36 29.56 1.19 0.5 -13.25 -3.48 -10.16 1.1 -1.74 0.13 -3.43 > 1321.533 > 346.4 > 2 5 10 $$$$