70248568 -OEChem-04192400013D 82 86 0 1 0 0 0 0 0999 V2000 -1.4388 0.4992 -0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -0.4750 3.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -2.1422 -2.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 2.7434 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 3.6360 2.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.5018 1.6502 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 0.4399 -0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 0.4492 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 -0.4614 2.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 1.2616 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 -0.3694 0.3695 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1335 0.3276 2.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 2.0479 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0111 1.1408 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -1.2144 1.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3601 -2.1371 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -0.3622 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 -3.0642 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 1.3843 2.3964 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9535 -3.0212 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 -3.9700 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 0.6929 2.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 0.3101 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 2.7124 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -3.8841 -2.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 -4.8329 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -4.7900 -2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -0.9910 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 1.1680 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 -0.8818 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -2.2549 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -2.1671 -3.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -1.9778 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 3.9660 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -3.3602 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 -3.2215 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 3.8365 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 3.3562 -2.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 4.1964 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 3.2361 -3.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 4.0763 -2.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 3.5961 -4.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 1.1737 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 -1.2427 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 -0.9626 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 1.9667 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 0.5921 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 -1.0270 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 1.0017 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7581 -0.3600 3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 2.5647 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 2.8214 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7181 1.7449 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6062 0.4598 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 -1.8753 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -1.5538 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -2.7639 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -0.0474 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 0.5280 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 1.6354 3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -0.2016 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 1.3586 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -4.0287 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -3.9082 -3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -5.5403 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 -5.4628 -2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 2.2295 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5317 0.8172 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -2.3823 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 -1.4051 -4.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 -1.8884 -4.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 -3.1271 -4.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5777 -1.8708 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 4.1772 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 4.7953 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -4.3374 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -4.0933 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 3.0696 -2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 4.5681 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 2.8610 -4.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 4.3549 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 3.5017 -5.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 58 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 32 1 0 0 0 0 4 24 1 0 0 0 0 4 34 1 0 0 0 0 5 24 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 59 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 68 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 43 1 0 0 0 0 9 12 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 13 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 60 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 63 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 28 1 0 0 0 0 23 29 2 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 26 27 2 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 67 1 0 0 0 0 30 33 2 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 36 1 0 0 0 0 33 73 1 0 0 0 0 34 37 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 36 2 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 80 1 0 0 0 0 41 42 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 M END > 70248568 > 1.8 > 2 131 20 168 153 24 105 122 88 167 114 172 107 104 174 125 109 18 46 48 15 86 37 44 54 141 32 162 133 149 83 14 194 90 130 61 72 190 164 129 34 5 81 13 3 118 94 11 186 96 192 63 78 95 171 89 155 49 69 120 52 163 80 146 196 148 143 116 173 183 102 84 152 67 187 185 19 33 184 134 126 76 181 193 170 189 92 191 197 38 77 139 74 156 108 137 121 10 45 7 42 177 31 136 17 179 154 53 145 124 127 62 195 91 175 166 180 68 25 39 147 100 36 1 99 30 132 8 75 6 12 71 27 188 43 101 159 117 70 142 4 113 111 140 16 22 160 35 158 28 119 115 123 9 29 66 40 165 157 55 110 57 151 85 138 51 58 82 59 112 128 161 87 21 41 150 103 135 50 93 182 73 47 65 144 60 64 97 56 169 79 178 98 23 26 176 106 > 52 1 -0.68 11 0.28 15 0.06 16 0.14 17 0.57 18 -0.14 19 0.36 2 -0.57 20 0.08 21 -0.15 22 0.18 23 -0.18 24 0.66 25 -0.15 26 -0.15 27 -0.15 29 -0.3 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 0.42 35 -0.15 36 -0.15 37 -0.14 38 -0.15 39 -0.15 4 -0.43 40 -0.15 41 -0.15 42 -0.15 5 -0.57 58 0.4 59 0.37 6 -0.73 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.27 69 0.15 7 0.03 73 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.15 > 15.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 5 7 23 28 29 30 rings 6 18 20 21 25 26 27 rings 6 28 30 31 33 35 36 rings 6 37 38 39 40 41 42 rings 6 8 9 10 12 13 14 rings > 42 > 1 > 2 > 0 > 0 > 0 > 1 > 2 > 042FE87800000002 > 97.1497 > 66.068 > 10010297 198 17467667074790013091 11513181 2 18410849984451886077 12058002 1 17684071861930266379 13642711 20 17479727226428509487 15444296 9 17686350771719668977 15781502 461 17974292019031515542 161222 10 15610453581356862374 20764821 26 17824243016272451036 21583282 1 17979086204051911739 340366 18 18342182180176585715 3493558 16 18052511538820117735 550186 7 17680715817476945239 > 825.03 8.92 7.48 4.37 0.85 0.32 -3.03 2.13 6.33 1.99 -8.09 1.82 -2.47 0.06 > 1768.862 > 453.2 > 2 5 10 $$$$