158845 -OEChem-09272321033D 59 61 0 1 0 0 0 0 0999 V2000 -1.4088 -0.7702 0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.3792 -1.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -4.4047 -0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 -4.2304 1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 -1.9563 -1.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 -0.4401 3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 1.2362 -0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 5.3916 1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 0.8130 -2.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -2.0282 -1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 2.0648 0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 -3.2404 -0.1609 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5009 -3.1823 0.8656 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6339 -1.9993 -1.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4962 -1.8356 1.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5370 -0.7184 -0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3060 -1.7087 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 1.6233 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 2.4159 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 2.0972 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 1.9249 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 3.6822 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2591 3.3635 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 4.1560 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 0.7282 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 0.0354 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -1.3201 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 0.7402 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 -1.9707 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 0.0896 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -1.2660 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -2.6627 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 2.9929 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 -3.3688 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -3.3591 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -2.0480 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -1.7026 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -0.5935 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -1.7663 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 -2.4834 3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -4.3128 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -4.0834 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 -1.9124 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 -0.3760 3.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 1.5049 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 2.7714 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 1.2604 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 4.2995 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 3.7290 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 5.7996 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -3.0265 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 0.6318 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -1.7726 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -3.4582 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -1.9325 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -3.1070 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 4.0034 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 2.8456 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 2.8917 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 25 2 0 0 0 0 10 27 1 0 0 0 0 10 32 1 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 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 > 158845 > 1 > 1 16 91 27 105 43 87 107 134 118 35 94 140 68 133 165 135 130 158 124 106 3 144 60 26 78 73 152 33 148 39 54 11 122 21 58 89 164 48 146 41 108 86 159 104 98 28 38 82 61 95 23 7 62 167 123 128 40 65 171 45 29 147 150 132 97 4 85 84 52 75 80 17 125 169 44 142 149 113 109 139 131 15 30 77 69 155 20 31 174 166 88 32 42 129 112 37 126 56 101 157 6 137 100 136 175 168 25 117 170 163 156 93 9 49 81 19 53 70 24 116 161 79 145 67 64 55 57 138 36 96 50 13 141 153 71 110 22 172 34 127 83 59 72 173 74 12 10 121 5 119 14 46 102 99 47 114 162 18 151 76 103 2 160 154 143 115 51 111 63 8 90 120 92 66 > 44 1 -0.56 10 -0.36 11 -0.36 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 -0.14 2 -0.36 20 -0.15 21 0.42 22 -0.15 23 -0.15 24 0.08 25 0.63 26 0.09 27 0.08 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.28 33 0.28 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.15 52 0.15 53 0.15 6 -0.68 7 -0.43 8 -0.53 9 -0.57 > 10.2 > 17 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 18 19 20 22 23 24 rings 6 26 27 28 29 30 31 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 00026C7D00000001 > 122.2567 > 86.343 > 11552529 35 18410564115818018356 12156800 1 16759365927003138918 12160290 23 18188223043333683421 12422481 6 16888348249078036346 12553582 1 18121237616588229927 12633257 1 18191574269139705072 12788726 201 18335997444661074549 12925494 130 17117485368654142073 1361 2 16899604512109752801 13692114 37 18194132815876568521 14955137 171 16681190311303633891 23558518 356 18410007711226282332 35225 105 17981926018462362800 463206 1 17758674842640633058 469060 322 17050443111063801632 5265222 85 17759832255270523438 5309563 4 17835519705883407361 57527295 17 17689996057104673959 57527585 103 16878798243097635368 6004065 56 17838879775391446519 6287921 2 17114648628626819691 > 614.56 7.58 6.35 2.17 5.96 0.29 -0.56 -2.84 -0.73 -6.33 -1.07 0.38 0.97 -0.76 > 1307.084 > 339.2 > 2 5 10 $$$$