67474464 -OEChem-05072415163D 65 69 0 1 0 0 0 0 0999 V2000 4.6261 -0.5541 -2.2264 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 2.7658 -0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -0.9121 -0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0202 3.7499 0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 1.3973 2.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 3.1430 1.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -1.9410 -0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 3.5204 1.9412 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -1.5049 2.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -2.1589 -2.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 0.7534 -1.8541 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3209 -1.4155 2.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 1.0375 -1.3439 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1926 1.7965 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7062 0.2465 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 1.1400 -1.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2041 0.0687 -1.5895 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4071 2.0131 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 0.2944 -1.2139 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9364 2.6191 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 0.8925 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 -0.8296 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 1.0089 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 -0.3268 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 2.3618 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 1.9706 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5244 -0.2153 -2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 1.6930 -2.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 0.6523 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 2.5605 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -1.1372 2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 1.2512 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 2.2036 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 -2.0662 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -3.2423 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 -4.4369 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -3.1518 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -5.5411 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6714 -4.2558 1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -5.4505 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 1.7617 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -0.2692 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -0.5355 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 1.8361 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 -0.5820 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 0.1035 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4095 3.1769 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2316 -0.9497 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 -0.7318 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4199 0.2974 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 2.5799 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 1.2236 -3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 2.0916 -3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 2.3444 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 3.3238 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4347 0.9826 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 2.6622 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -1.0991 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -1.9668 3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 3.7971 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 -4.5221 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -2.2377 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -6.4711 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -4.1861 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -6.3103 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 47 1 0 0 0 0 3 19 1 0 0 0 0 3 34 1 0 0 0 0 4 20 2 0 0 0 0 5 21 1 0 0 0 0 5 54 1 0 0 0 0 6 25 1 0 0 0 0 6 55 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 60 1 0 0 0 0 9 31 2 0 0 0 0 10 34 2 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 31 1 0 0 0 0 12 58 1 0 0 0 0 12 59 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 29 2 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 26 30 2 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 61 1 0 0 0 0 37 39 2 0 0 0 0 37 62 1 0 0 0 0 38 40 2 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > 67474464 > 1 > 1 7 5 3 9 8 2 4 6 > 51 1 -0.18 10 -0.57 11 -0.81 12 -0.8 14 0.48 16 0.14 17 0.33 18 -0.12 19 0.42 2 -0.68 20 0.49 21 -0.06 22 0.49 23 -0.14 24 0.03 25 0.05 26 0.03 27 0.27 28 0.27 29 0.18 3 -0.43 30 0.08 31 0.62 32 -0.15 33 -0.15 34 0.63 35 0.09 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 47 0.4 5 -0.53 54 0.45 55 0.45 56 0.15 57 0.15 58 0.37 59 0.37 6 -0.53 60 0.45 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 -0.53 9 -0.57 > 5.6 > 16 1 10 acceptor 1 11 cation 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 13 14 15 16 18 20 rings 6 13 14 17 21 22 24 rings 6 16 18 19 23 25 26 rings 6 23 26 29 30 32 33 rings 6 35 36 37 38 39 40 rings > 40 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 0405942000000001 > 127.7761 > 81.341 > 10074138 170 17621282034940190608 1100329 8 17548698478453066780 11007060 377 18058445586101440520 11534866 41 18189056559680607635 11578080 2 17753604651043386100 12128747 34 18120686585718000161 12160290 23 17693668425392806654 13383661 66 18052263092021171247 13383668 40 18187647964693337563 13583140 156 18200049343047060449 13636023 20 17699815662091850005 13911987 19 18263652925275610836 13947930 73 17540270060375093579 15200665 1 17981311611228168378 15219462 58 18337118843395173325 15264996 163 17036133602329575333 15815584 197 18410862044592628102 17809404 112 18186809058543018847 17974551 9 17324693961124789481 19319366 153 17401258457920487880 20511986 3 17131841992962372689 20764821 26 17686092725505201818 20775438 99 18043221640908640687 21033648 29 18264756843471363868 21796203 349 17331999043265334890 21987440 362 14278190232542966047 23559900 14 17978484474416586943 238918 7 18265350554323385866 3383291 50 18412261719618729642 35225 105 17831557027533518994 392239 28 18200597015927942616 469060 322 18044938119765616007 508180 173 16888622040305766701 5265222 85 18043813293157388532 56638632 33 17475215917935885154 57527295 17 18197754692977569165 66674814 147 17545591718824950511 86090 222 18193298453084392746 > 762.27 9.79 6.33 2.58 1.75 9.48 0.17 -4.01 -2.92 -6.31 3.15 2.21 0.05 2.41 > 1685.829 > 404.9 > 2 5 10 $$$$