5320836 -OEChem-10012102373D 74 78 0 1 0 0 0 0 0999 V2000 1.1900 -1.9533 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0328 0.7806 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 -0.4694 1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 0.7318 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -4.9211 0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 -5.1214 -1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -3.3014 0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 -1.8176 -0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 -2.1047 1.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 -2.0336 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 -2.1014 -2.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 2.3973 -0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 2.7430 -0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 -0.4156 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7407 4.9679 -0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 0.9522 -2.3114 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6427 2.1844 -0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 -3.7911 0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0362 -4.1762 -0.5038 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0625 -2.0695 0.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3366 -1.2255 0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2664 -2.6053 1.0406 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9443 -1.3523 0.8055 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3152 -2.9449 -1.0576 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0296 0.2027 -0.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4534 -1.4717 0.4157 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7870 0.0913 0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0903 -3.2846 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2647 1.0954 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 1.7319 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 0.5830 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 1.6852 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 0.5327 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 1.6540 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 2.7347 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 2.8384 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 3.8401 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 3.8906 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 1.7908 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1494 1.3034 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 2.4080 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 1.4333 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 2.5376 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 2.0504 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -3.5784 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -4.6593 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7408 -2.3337 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 -1.2215 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 -2.9230 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -1.3829 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -2.5115 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 0.2130 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -1.0502 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 0.0967 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -3.6736 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -4.0137 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6498 1.1707 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0651 0.7387 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 -5.1240 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 -5.5312 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6379 -3.0998 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1403 -1.4209 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 -1.8050 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -1.5760 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -1.4600 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 2.7203 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 2.9174 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 4.6577 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 0.8305 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 2.7931 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 5.5986 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 3.0207 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0702 1.1267 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0067 2.6348 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 26 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 5 59 1 0 0 0 0 6 19 1 0 0 0 0 6 60 1 0 0 0 0 7 20 1 0 0 0 0 7 61 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 22 1 0 0 0 0 9 63 1 0 0 0 0 10 23 1 0 0 0 0 10 64 1 0 0 0 0 11 28 1 0 0 0 0 11 65 1 0 0 0 0 12 29 1 0 0 0 0 12 66 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 33 2 0 0 0 0 15 38 1 0 0 0 0 15 71 1 0 0 0 0 16 42 1 0 0 0 0 16 73 1 0 0 0 0 17 44 1 0 0 0 0 17 74 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 36 2 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 33 1 0 0 0 0 32 35 2 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 69 1 0 0 0 0 41 43 2 0 0 0 0 41 70 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 72 1 0 0 0 0 M END > 5320836 > 1.2 > 1 21 158 12 27 17 99 163 180 57 18 133 87 170 50 34 122 136 186 147 192 162 172 79 143 179 144 117 188 100 44 29 165 15 112 152 131 171 51 157 135 7 178 194 173 96 84 142 89 102 95 184 98 185 23 149 160 137 74 24 56 183 92 191 167 196 85 123 36 189 101 141 190 70 118 140 182 37 39 187 148 130 169 8 119 168 155 156 77 71 82 63 121 81 94 139 132 49 46 111 174 151 90 128 69 58 97 13 104 4 41 116 64 124 35 2 145 45 134 5 19 83 28 127 106 66 40 161 20 176 153 38 120 65 150 62 105 14 48 75 42 195 78 126 59 175 181 9 177 22 11 67 125 6 129 86 154 110 91 47 16 72 30 93 80 103 3 53 109 166 138 108 88 73 31 114 10 146 159 43 164 55 25 113 54 52 76 107 33 115 60 61 32 193 68 26 > 60 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.16 14 -0.57 15 -0.53 16 -0.53 17 -0.53 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.56 27 0.56 28 0.28 29 0.28 3 -0.36 30 0.08 31 0.09 32 0.09 33 0.47 34 0.05 35 0.08 36 -0.15 37 -0.15 38 0.08 39 0.03 4 -0.36 40 -0.15 41 -0.15 42 0.08 43 -0.15 44 0.08 5 -0.68 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.15 71 0.45 72 0.15 73 0.45 74 0.45 8 -0.68 9 -0.68 > 9.4 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 donor 1 17 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 6 1 18 19 22 24 26 rings 6 13 31 32 33 34 35 rings 6 2 20 21 23 25 27 rings 6 30 32 35 36 37 38 rings 6 39 40 41 42 43 44 rings > 44 > 10 > 0 > 0 > 0 > 0 > 1 > 68 > 0051308400000001 > 146.2911 > 152.466 > 10050765 1 18192427476719314272 10190108 129 18339094790111833321 10190206 1 18270983318043130672 11135926 11 18410570712813919077 11136131 41 18336259072906095522 11513181 2 18264496095895398124 11963148 33 18334849571427966938 12522641 126 18408888404679905486 140371 6 18188220891582045961 14068700 686 18411420626623078160 14415361 349 18058442266017433199 14918310 93 18201449077114696903 15082195 135 18270123388085939810 15264996 44 17845091774858101758 15276724 80 18337391527001245925 15444296 9 17675916595181974268 15664458 18 18267305524525423838 15815584 197 18193582127179278279 18681886 176 18194960979153331961 19311894 1 17908979160700598126 20028762 73 18268434701539661932 20775438 99 17977633473786543405 22311459 1 18408041835812337897 23559900 14 17978221657047108304 24771750 20 17536045694490152037 5265222 85 18122067777758398508 59755656 215 18335984245942191984 > 805.72 16.54 6.64 1.37 11.16 4.22 -0.31 -3.85 -2.46 -3.3 -1.61 -1.11 0.47 0.28 > 1756.036 > 430.5 > 2 5 10 $$$$