35214229 -OEChem-04262400103D 52 55 0 0 0 0 0 0 0999 V2000 0.3646 0.3214 -0.6120 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -2.8787 -1.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8934 -1.1458 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8248 0.9087 2.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0791 0.4810 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -0.5790 -1.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 1.7756 -0.7277 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1802 -0.6186 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -0.8530 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -1.7340 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 0.6021 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 -1.3731 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -2.2664 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 0.2304 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 -2.1543 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 -1.9711 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 0.0123 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8813 -2.3726 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 -1.9596 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -1.7048 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 2.8319 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 -1.2892 2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 -1.4158 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -1.6819 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -1.4271 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 3.2080 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 3.5038 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 4.2561 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 4.5520 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 4.9279 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 -0.5144 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4706 0.3281 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 0.3186 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 -1.4182 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 -3.3213 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 1.2502 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -3.0083 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 0.8559 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -3.3859 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 -2.1717 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3266 -1.7107 -2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 -1.4590 3.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 -1.7095 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 -1.2205 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 2.6924 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 3.2201 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3098 4.5491 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 5.0754 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 5.7439 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 -1.2851 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 0.1659 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6271 1.4652 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 52 1 0 0 0 0 5 32 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 35214229 > 1 > 1 13 15 5 17 22 19 7 12 4 20 21 11 9 6 2 16 8 10 14 3 18 > 48 1 -0.24 10 0.62 11 0.65 12 0.12 13 -0.18 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.34 32 0.66 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 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 0.15 49 0.15 5 -0.57 52 0.5 6 -0.42 7 -0.63 8 0.44 9 -0.14 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 32 anion 5 1 6 10 11 12 rings 6 16 19 20 23 24 25 rings 6 21 26 27 28 29 30 rings 6 9 14 15 17 18 22 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0219539500000001 > 90.4033 > 45.736 > 10074138 170 17830703519338308576 10162869 55 18201151140510048495 10439779 11 17985544687507674825 11399510 152 17682977839887620347 11456790 92 18187370913632941363 12107183 9 18411419553112836391 12422481 6 18201998794511307278 12788726 201 18334573530602548542 13008946 113 18116713117862052660 13150687 139 10447649149904073344 13165053 182 11453020548390775378 13692114 37 17692525616078828324 13782708 43 17313384577948617723 14028597 1 17822851961884671786 14400156 260 18338814380746577884 14466204 15 18409726240327923423 15131766 46 15624503957756110090 15840311 113 17418379069103491215 17868525 174 18336546143618030772 17980427 23 17774712173124165886 19301679 30 18191303776331794370 20511986 3 17203604883086883935 21033648 29 17561070428439717298 21814621 53 16226312768740803924 22122407 14 18198364969270089563 24771293 8 18059282279862995054 249057 25 18129377271721388191 345986 75 17896576442000736722 3552219 110 17967533459596219412 5104073 3 18190465046427693323 54728670 133 18195507222148097700 57359948 33 12103028690591705195 58260988 647 15430310275283717122 6086070 43 18117812543858819703 6371009 1 18272939319501426377 79837 15 17834663904297525956 9777508 108 17909264681572846476 > 628.96 17.44 5.36 1.93 25.15 9.59 -0.63 -9.56 -13.36 -2.45 0.79 -0.6 -0.23 -1.92 > 1359.143 > 345.5 > 2 5 10 $$$$