71165129 -OEChem-04192418193D 49 52 0 0 0 0 0 0 0999 V2000 -2.7575 1.6513 2.1330 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 2.0630 -0.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -1.1311 -1.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -1.8211 0.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -0.7820 0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 1.6102 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 -4.2929 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1449 -3.1380 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 -3.7618 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -2.2593 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -2.8767 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 -0.6462 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 0.5757 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 1.7100 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 0.6919 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 0.3699 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 2.9510 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 1.9444 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 0.2710 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 3.0750 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 -0.4765 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 0.9308 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -0.5644 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 0.8429 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 0.0951 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2381 3.3794 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -0.4115 -2.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 -4.9715 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -4.8716 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -3.5278 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -2.5312 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -3.1814 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 -4.5972 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -1.3978 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 -2.8122 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -3.4805 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -2.4356 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -0.1792 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 3.8507 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 4.0830 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -1.1455 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3433 1.3561 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 0.0265 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 3.2865 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 4.0117 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 3.8320 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -1.0526 -3.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.4988 -2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -0.1589 -3.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 71165129 > 0.8 > 1 8 13 9 5 11 14 3 2 6 12 4 10 7 > 28 1 -0.19 10 0.37 11 0.37 12 0.41 14 0.31 15 -0.15 16 0.62 17 -0.15 18 0.08 2 -0.36 20 -0.15 21 0.08 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 3 -0.36 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.62 > 5.2 > 8 1 2 acceptor 1 3 acceptor 3 4 5 12 cation 3 5 6 16 cation 6 13 14 15 17 18 20 rings 6 19 21 22 23 24 25 rings 6 4 7 8 9 10 11 rings 6 5 6 12 13 14 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043DE4C900000001 > 107.7965 > 40.773 > 10305334 12 16972747234400339544 10369192 42 17823426065947425092 10411042 1 17976541611553647098 11049842 53 16412691951169665077 11488393 25 18188476996238939318 11578080 2 17386847205700790837 12107183 9 17908996405099592177 12160290 23 17252847859866229586 12236239 1 18130231561579670085 12553582 1 18122906425852171774 12788726 201 16889772112119525298 13009979 54 17843971346976626339 13140716 1 18192996139015772976 133893 2 18334848390474912210 13540713 5 18130229259956760321 13631057 29 18053100911570748071 13911987 19 18043247049127860876 14739800 52 17561071493206271400 14790565 3 18265339589061070740 15842332 3 18059842974847939991 15927050 60 18266464390073191182 17492 89 18340773655022934243 17818456 19 17557711265829402121 1813 80 18124033425286310434 19319366 153 18199752612562415441 20028762 73 17837784678373170431 20101258 96 17833271918017900994 20505436 4 18059306456123043669 20511986 3 18131625712137729673 20693207 138 17531252699744466739 20739085 24 18269834216364219970 21033650 10 17341576077591577656 21421861 104 18340215072170018656 21781055 127 16126987196672662819 21796203 349 17834713446265537162 22182313 1 17385996231245952637 23366157 5 18261402108934984910 23419403 2 17677598775248054086 23566358 27 18341618079119480039 23569917 315 18267028430769172022 23929065 36 16829519442428908296 25147074 1 18202557376672834311 474 4 18337676437440038441 59755656 520 18266741475207931004 633830 44 18269561700726186556 6669772 16 18338521945498131294 7970288 3 18047752603393131795 9841814 1 18115304445597033154 > 521.69 9.76 4.8 1.58 6.91 2.8 -0.56 -3.33 0.57 -10 0.11 1.62 0.58 -2.07 > 1143.219 > 283.5 > 2 5 10 $$$$