68977665 -OEChem-04232420583D 49 51 0 0 0 0 0 0 0999 V2000 3.8007 -2.0769 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 0.6453 0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 0.0736 -0.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2287 -1.0831 0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 2.2139 -0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 1.2620 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9725 1.6503 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 0.7915 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 -0.2852 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4001 0.2451 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 1.0318 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 1.3519 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 1.4689 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.4245 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 0.9308 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -0.9629 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 -0.1754 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -0.8483 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0331 0.8721 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5856 -0.3034 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.4927 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2406 -0.1742 1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4010 0.6024 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9301 -1.7624 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8494 -0.7149 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5916 -1.2413 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3788 -1.5942 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3484 2.0006 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5436 1.8086 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1627 2.1682 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 2.4056 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 -0.0279 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 0.3139 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 2.1009 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 2.4140 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 -0.9966 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 1.4756 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -1.9113 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 1.0567 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9529 -0.0074 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 -2.3609 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1452 0.2150 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1286 1.4089 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2809 -2.7878 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9145 -0.9251 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7545 -1.6821 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1770 -2.3215 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 2.9531 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 2.4568 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 39 1 0 0 0 0 4 22 1 0 0 0 0 4 27 2 0 0 0 0 5 19 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 10 22 2 0 0 0 0 11 12 2 3 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 19 23 2 0 0 0 0 20 26 2 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 68977665 > 1 > 1 40 44 42 22 35 15 50 53 20 10 49 37 56 45 57 33 32 23 58 13 19 34 29 3 4 9 27 59 17 36 25 30 16 12 18 52 14 11 38 41 48 46 31 54 47 28 5 7 43 51 8 21 24 6 39 2 55 26 > 45 1 -0.57 10 -0.14 11 -0.29 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 0.54 19 0.1 2 -0.9 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 3 -0.55 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.9 6 0.41 7 0.41 8 0.03 9 0.09 > 8 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 17 19 21 23 24 25 rings 6 4 10 20 22 26 27 rings 6 8 9 13 14 15 16 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 041C840100000001 > 91.0114 > 50.749 > 10162869 55 18259985981556935484 10299344 5 18131631179730557711 10391435 84 18114181986248859259 106641 1 18131912659123749792 11135609 99 18340206392842947215 11181472 205 11891327608976722478 11497681 19 18339642230943720839 12089408 11 18410014308258807416 12120059 9 16588024606762889594 12838862 33 16588020230075150280 14142895 15 18411140264242876652 14150022 121 16200161950396085409 14202775 3 18342181016979926838 14251764 18 18273495676247239055 14251764 46 18410012135627484066 14344974 52 17988641931155545784 14400156 96 18188493596921626684 14671636 106 18060413660359279599 15461852 350 18343304751774034025 15690457 1 18410573980856483847 15728490 51 18272650156200965863 15840311 113 18261396676487586964 16120349 18 18260550052439195100 17686467 74 18202560687993088409 1818759 1 18272655636294431487 18335252 98 17704356550261378038 20105231 36 14548738404404324172 21095086 128 18131070407700205814 21095123 145 16702300166057960757 21150785 3 18343865515446462601 21315763 28 18411700942169323112 21362267 20 17917706916282558175 22224240 67 18333733503164806170 232437 2 18411983554774115043 23729398 52 18126848424884974009 249057 3 16153715344479300139 28498 318 8070028865766241480 3178227 256 14620792699738147238 335352 9 18186807980938490716 395649 100 18261674865756514499 5381727 24 18342736287773850642 54039377 194 18341328977435970495 59682541 35 18272367581322010048 67123 10 18412545409537113265 9663363 56 14923945657652875356 9953998 17 14333405662876480469 > 529.85 36.26 1.84 0.91 30.7 0.02 -0.11 13.04 -1.58 -0.71 -0.06 1.76 0.08 -1.29 > 1134.347 > 290.6 > 2 5 10 $$$$