44330510 -OEChem-04192402123D 77 79 0 1 0 0 0 0 0999 V2000 2.1205 -2.9408 1.9639 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 -4.8241 0.4348 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 -3.0623 -0.4253 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2139 0.8397 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 1.5090 -1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3306 -0.1347 1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -3.6001 2.1348 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1483 -1.4214 1.8404 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0168 -3.4990 2.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 3.0793 0.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 0.9586 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6491 -0.6478 -0.9912 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 1.8291 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4255 2.1613 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 0.3205 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 2.3333 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 1.6202 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 -0.2178 -1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 0.1221 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 2.5008 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 2.9462 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 4.4111 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 2.2396 0.1556 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0978 5.0847 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 3.1199 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 4.6151 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5758 1.9689 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 0.6976 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 -0.7167 -0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5191 -1.6649 -1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -2.1390 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -1.4132 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -3.3022 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5811 -0.3613 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 -3.0141 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 -1.8507 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -3.7398 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9881 -0.3274 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 -3.4800 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 2.3448 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 1.7371 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5558 3.2474 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 0.0920 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9552 -0.2160 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 1.6553 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 3.3102 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4131 1.8207 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2070 2.1502 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 0.2052 -2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6205 -1.3047 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8354 -0.2187 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4959 -0.4190 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 3.2339 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 1.5590 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 3.8933 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 2.1995 1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 4.3282 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 5.0309 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 2.6916 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 6.1656 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 4.9336 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 2.8585 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 2.9330 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 5.1684 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 4.8849 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 0.2279 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 -1.0598 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -1.1912 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 -2.5455 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 -0.7451 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -0.5079 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 -3.8744 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -1.2737 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 -4.6463 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1691 -1.1847 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6977 -0.3676 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1409 0.5984 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 39 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 27 2 0 0 0 0 5 28 2 0 0 0 0 6 34 2 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 11 66 1 0 0 0 0 12 29 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 72 1 0 0 0 0 34 38 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 M CHG 2 7 -1 8 -1 M END > 44330510 > 1.4 > 1 150 44 48 84 14 166 91 53 17 173 20 40 35 6 42 128 129 64 60 109 149 26 122 161 96 11 73 113 180 66 163 144 92 31 27 46 67 45 127 135 141 124 8 82 179 143 151 101 16 71 112 167 121 12 156 131 21 137 97 63 78 119 102 138 77 99 176 57 52 130 41 76 110 47 70 75 90 5 111 104 105 32 15 125 9 154 136 162 123 74 171 22 174 88 152 155 30 69 95 43 159 62 140 13 169 142 93 103 148 146 170 3 108 126 37 4 18 29 25 153 114 33 134 49 81 55 61 65 100 116 83 158 145 157 117 79 133 56 2 165 23 10 118 177 38 106 164 168 59 98 87 51 58 68 147 86 19 139 172 80 132 181 36 160 24 28 178 89 50 175 72 85 115 107 7 39 120 34 94 54 > 34 1 1.1 10 -0.66 11 -0.73 12 -0.73 2 -0.34 21 0.3 22 0.3 23 0.36 27 0.57 28 0.57 29 0.36 3 -0.34 30 0.14 31 -0.14 32 -0.15 33 -0.15 34 0.57 35 -0.14 36 -0.15 37 -0.15 38 0.06 39 0.82 4 -0.57 5 -0.57 6 -0.57 66 0.37 7 -1.03 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 8 -1.03 9 -1.03 > 15.4 > 12 1 11 donor 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 13 14 15 17 18 19 rings 6 31 32 33 35 36 37 rings 7 10 22 23 24 25 26 27 rings > 39 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 02A46E0E00000001 > 69.5253 > 60.939 > 10006869 2 18341607084498866695 10190108 129 18340501018999495201 10190206 1 18412551998613460356 10305334 12 18059872653225299693 10483366 6 18341615953384611054 10675989 125 18267296707052652780 11285246 1 18269560597310046680 12440605 4 18126298449905713617 12788726 201 18342453707903406698 14114211 68 17968105226732962094 14394314 77 18342749494487309241 15001296 14 18264759046789158144 15219648 46 18043532707998134457 15274700 21 17751365199382242307 15322534 239 18411421756499611886 15351339 4 18412259502560257128 15968369 153 18271516585403404994 16628084 112 18410294662354321732 17627616 140 18336542725282843230 19311894 1 18126848428509111582 19319366 153 18187074070810272834 21133410 32 15869143250600467024 21133410 62 18187364329173886451 22440779 20 16159354941692857650 437795 51 18261399970057622003 437795 70 18202014252425569332 463206 1 18267019646811556137 474144 1 18189320300388504650 5265222 85 18044093672870336093 > 741.74 15.39 7.17 1.83 3.88 1.17 0.64 3.68 -7.98 0.71 3.79 1.11 -1.38 -2.49 > 1514.223 > 428.5 > 2 5 10 $$$$