53300346 -OEChem-04252406313D 47 51 0 0 0 0 0 0 0999 V2000 -1.5164 -1.8090 1.6858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -1.2217 -1.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -2.7327 -1.3068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 0.6001 0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -1.3903 -0.6868 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 0.5380 0.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 1.6075 1.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.4772 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -0.4454 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 1.9321 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 0.4567 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 2.5397 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -0.9955 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 0.2081 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 2.6361 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 -0.7797 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 -1.6160 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 3.9316 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 -1.5777 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3676 0.8467 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 4.0206 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 4.6588 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 -0.9341 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 0.2612 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -1.1262 1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 -2.4534 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 -2.8236 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -2.2258 -2.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 -1.6289 -3.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9802 -2.1988 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 1.3078 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 2.1494 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 4.4367 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -2.4950 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 1.7641 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 4.6100 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 5.7362 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 -1.3603 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 0.7334 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 -0.5080 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3728 -3.0642 2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 -3.7253 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -3.0652 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -2.5799 -3.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 -2.3711 -4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -0.7759 -4.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2235 -1.2533 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 32 1 0 0 0 0 16 25 2 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 53300346 > 0.8 > 1 6 16 27 17 30 22 2 5 4 14 18 20 8 12 33 36 25 34 26 3 19 13 9 35 15 24 29 21 11 10 23 32 31 7 28 > 41 1 -0.28 10 -0.15 11 0.19 12 0.23 13 0.1 14 0.1 15 -0.15 16 0.14 17 0.71 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 0.28 3 -0.57 30 0.4 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 5 -0.6 6 -0.6 7 -0.57 8 -0.02 9 0.2 > 5.4 > 12 1 1 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 4 7 11 cation 5 1 16 25 26 27 rings 5 4 7 10 11 12 rings 5 5 6 9 13 14 rings 6 10 12 15 18 21 22 rings 6 13 14 19 20 23 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032D4C7A00000001 > 115.2155 > 61.221 > 10319926 262 18263076614554248178 10906281 52 18194147165019607497 1100329 8 17184210859519589856 11045515 52 18125414618101364885 11297750 10 17334821528774975599 11582403 64 17689709766968230263 12082328 90 18188787063773581582 12160290 23 18119786072314252024 12403814 3 18272371987942787338 12553582 1 18194688292132895468 12788726 201 18118655808356055033 13004483 165 17914303970521613454 13140716 1 18335998522376788224 133893 2 17619904397740099301 13583140 156 18340772520924643450 14856354 85 18116178656689910170 14955137 171 17832446549847391024 15230672 131 17321560280710616410 15324884 4 17770255728412184327 15775530 1 17621915013781608063 17974551 9 17029675135743004378 17980427 23 18200335298159535889 20600515 1 18193026805509300785 20642791 13 18196104244383169873 21033648 29 17987787502814052440 21304303 282 17535715574011804349 23419403 2 17607518335124111919 266924 78 17328860414488199879 3187 122 18335148595703884552 376196 1 17548414804384671492 469060 322 18200020867139575063 484985 159 17677044655636942018 497634 4 17531261556067030750 57527452 28 16988835082716338349 > 559.27 8.47 4.83 2.49 15.39 6.36 -1.44 -4.78 2.51 -4.61 -0.57 -4.04 -2.61 0.5 > 1257.328 > 297 > 2 5 10 $$$$