4089778 -OEChem-05221310193D 46 48 0 0 0 0 0 0 0999 V2000 7.0404 1.0484 -0.0755 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7664 1.2608 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.1353 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 -2.3097 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -0.3574 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 0.4910 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 -1.3434 0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 2.2008 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 1.8454 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 3.3184 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 2.9569 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 3.9932 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -0.0481 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -0.5472 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -1.9441 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -1.1252 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 0.2235 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -2.9789 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 -0.0536 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 -2.1869 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5577 -0.0432 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -2.1765 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 -1.1045 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 0.0156 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 2.6398 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 1.6819 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 1.0819 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.2439 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 4.0626 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 2.9226 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 2.5275 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 3.4414 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 4.7468 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 4.5153 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 1.3219 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -3.9868 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -2.9237 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -2.8601 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 0.7357 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 -3.0303 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 0.7784 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -3.0022 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3519 -1.0991 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 1.4874 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 -1.9686 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 -1.7685 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 4089778 > 0.8 > 1 3 19 16 18 9 20 17 2 10 12 14 21 4 7 6 11 5 8 13 15 > 30 1 -0.38 13 -0.07 14 -0.09 15 0.11 16 -0.02 17 0.48 18 0.18 19 -0.15 2 -0.82 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.5 3 0.59 35 0.06 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 46 0.37 5 -0.51 6 -0.37 7 -0.8 8 0.37 9 0.37 > 6.2 > 9 1 1 acceptor 1 2 cation 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 3 4 13 14 15 rings 6 16 19 20 21 22 23 rings 6 2 8 9 10 11 12 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 003E67B200000001 > 65.5802 > 45.714 > 10050765 1 18193838137664019634 10670039 82 18263099781507382148 12390115 104 18269006297457506744 12788726 201 18261103063078326882 13140716 1 18192157207406639826 14347332 77 18338795616197861990 14790565 3 18339087106463352465 14910302 57 17845393101706021038 14955137 171 18192722352415520571 15131766 46 15409183339781506304 16087824 20 18338516328071947373 18336668 15 18187649158472862205 18681886 176 18127682941224754859 19591789 44 18267864058977754721 20510252 161 18411418371469173120 20600515 1 18263094364514592950 21049683 271 18190181376774785799 21236236 1 18410012104961696492 21267235 1 18341055237157672643 21304303 282 15358526438029534765 21641784 216 18187378613876703516 23402539 116 18342737454981536470 23557571 272 18412830165942691382 23558518 356 18117005372789028523 23559900 14 18200869711680147480 23566358 2 18199190577300001814 266924 87 18337946788324689751 283562 15 18408602556666351674 335352 9 18341330089558089519 34934 24 18411135810551811515 350125 39 18410576197708987800 4409770 3 18335973169922974069 469060 322 18336275577937575144 5104073 3 18337381627496612122 5171179 24 18057869415895920793 59755656 215 18342181038211624598 7226269 152 18334011717770923490 7237137 82 18335421257661132444 81228 2 18116163181695402273 > 467.87 12.01 4.03 0.92 21.19 3.09 -0.07 -3.32 -0.1 -3.09 -0.19 -0.54 0.62 -0.16 > 983.384 > 266 > 2 5 10 $$$$