70680273 -OEChem-04162409153D 57 58 0 1 0 0 0 0 0999 V2000 4.4578 1.8079 0.3738 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -0.3666 -0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 -0.5966 -0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 2.7596 1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -4.6642 -0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 1.6441 -1.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 -3.4983 0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 3.4441 -0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 0.7681 0.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 1.0153 2.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 -2.4612 -1.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 0.9897 0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 1.7995 -1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 3.1628 0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 -3.1827 0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 4.2177 -1.8947 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 0.9835 0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4136 -2.5833 -0.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2819 -1.1545 0.2116 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7784 -3.4464 0.0979 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0226 1.8816 -1.1153 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1084 -2.7371 -0.1663 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5657 1.3655 0.8222 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0830 -1.3140 0.3974 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1495 3.3564 -0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4773 3.6139 0.0044 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3471 -0.5333 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 0.5999 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -3.0666 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 -3.8046 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 1.1344 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -2.5447 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -1.1476 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -3.7257 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7146 1.6198 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -2.7197 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 1.1452 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -1.3254 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 3.6011 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 4.6478 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -3.6622 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -1.0310 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 -0.4479 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 0.8228 2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 -0.4797 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 4.0660 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 5.1953 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -4.4414 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 1.8539 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -3.4821 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 3.9928 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 0.5181 3.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 -3.4428 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 -3.6360 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -4.8762 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6039 1.4459 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 2.4163 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 20 1 0 0 0 0 5 48 1 0 0 0 0 6 21 1 0 0 0 0 6 49 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 26 1 0 0 0 0 8 51 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 11 29 2 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 41 1 0 0 0 0 16 25 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 28 1 0 0 0 0 23 37 1 0 0 0 0 24 27 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 70680273 > 1 > 1 59 76 28 58 45 65 21 41 66 29 47 67 53 70 74 23 71 79 61 68 55 62 44 4 51 48 64 26 75 39 56 6 38 73 57 35 11 81 69 72 78 27 60 32 46 31 9 18 17 63 37 34 49 16 33 80 5 54 43 50 77 20 40 12 15 24 8 36 30 3 25 52 2 13 7 10 19 42 22 14 > 40 1 1.51 10 -0.68 11 -0.57 12 -0.77 13 -0.77 14 -0.7 15 -0.73 16 -0.99 17 0.28 18 0.3 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 25 0.27 26 0.56 27 0.28 28 0.28 29 0.57 3 -0.56 30 0.06 4 -0.56 41 0.37 46 0.36 47 0.36 48 0.4 49 0.4 5 -0.68 50 0.4 51 0.4 52 0.4 56 0.5 57 0.5 6 -0.68 7 -0.68 8 -0.68 9 -0.55 > 10.4 > 23 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 cation 1 16 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 4 1 12 13 14 anion 6 3 18 19 20 22 24 rings 6 4 17 21 23 25 26 rings > 30 > 9 > 1 > 0 > 0 > 0 > 1 > 2 > 04367ED100000001 > 33.4087 > 116.888 > 10006869 2 18339346578359769326 10165383 225 18270418126063975464 10366900 7 17468769485177600957 10670039 82 18265342883991511940 10871710 139 18266468778664078366 10930396 42 17333606920565804952 1100329 8 17473262553376720194 11115154 58 17558531755587606991 11582403 64 16376316773623250901 12788726 201 18191009304593408106 13004483 165 18048863384781729864 13140716 1 18410859815415781234 1361 2 18192700160414889541 13911987 19 17974282433007097462 140371 6 17906746047862141766 14955137 171 17760088810172365842 151778 21 18267594511568778768 19930381 70 17474660659810441557 20600515 1 17766004182739655046 22113638 7 17762896975944024542 23558518 356 18261950761037957610 23559900 14 17465399520614266357 283562 15 18267574878888114090 350125 39 18411980261172846898 469060 322 18264210381812288339 5252454 2 18342751688925090360 5309563 4 16826988868697245813 > 534.97 8.11 6.93 1.51 9.48 1.48 -0.45 -2.79 -2.41 -3.81 1.93 -1.32 -1.2 -0.39 > 1075.723 > 313.7 > 2 5 10 $$$$