496993 -OEChem-04252410073D 57 60 0 1 0 0 0 0 0999 V2000 0.3053 -2.8973 -1.1029 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -0.8531 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 0.6044 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -2.3928 -0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8928 2.8822 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8956 3.2890 0.0772 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.4544 2.9311 -1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 -1.2512 0.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -1.0060 0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 -0.4794 0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 1.3576 -0.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0279 2.5556 -0.4810 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3919 -2.4465 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -0.1268 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -2.2028 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 0.1941 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 -1.5130 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -0.8767 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 0.4750 0.7017 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8212 0.5616 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -0.6135 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -1.8403 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 0.2186 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5805 -0.5483 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 1.4740 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -1.7086 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 0.3502 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 -1.3414 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3974 -0.5752 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1241 0.6391 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6996 1.3215 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0299 2.0747 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3827 1.7441 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -3.1019 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -2.0643 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 0.5884 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 0.9771 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 -3.2870 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 -2.7447 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 -0.3501 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2151 0.7805 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5837 -1.4943 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 -2.5156 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9399 0.5858 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 1.5518 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 0.3141 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 0.9793 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 1.2947 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4348 2.4976 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -2.4903 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 1.2121 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4621 -1.3691 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 0.6997 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8641 0.9696 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7055 0.7687 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1063 2.5056 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3401 1.7198 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 31 1 0 0 0 0 4 28 2 0 0 0 0 5 32 2 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 15 1 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 21 1 0 0 0 0 10 28 1 0 0 0 0 11 25 1 0 0 0 0 11 32 1 0 0 0 0 11 53 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M CHG 2 6 -1 12 1 M END > 496993 > 1.2 > 1 59 36 69 16 62 63 7 70 53 28 75 32 43 60 57 31 67 45 64 41 49 54 17 58 71 52 27 72 50 40 30 21 51 22 61 55 34 44 19 39 66 23 74 46 47 20 37 24 15 25 8 68 73 10 35 65 48 38 2 33 9 18 42 11 56 6 13 14 26 12 4 29 3 5 > 39 1 -0.19 10 -0.48 11 -0.73 12 0.96 13 0.27 14 0.27 15 0.37 16 0.37 17 0.45 18 0.1 19 0.28 2 -0.43 20 0.3 21 0.12 22 0.19 23 -0.15 24 -0.04 25 0.3 26 -0.15 27 -0.15 28 0.78 29 -0.15 3 -0.28 30 -0.15 31 0.22 32 0.57 33 0.06 4 -0.57 47 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 6 -0.52 7 -0.52 8 -0.81 9 -0.84 > 10 > 13 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 cation 1 9 cation 5 2 10 19 20 28 rings 5 3 24 29 30 31 rings 6 18 21 22 23 26 27 rings 6 8 9 13 14 15 16 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0007956100000001 > 85.4801 > 66.066 > 10 15 18186801400220639130 10533779 47 14851872640108482136 11061554 47 18272365421560972832 11181472 205 17703520891301293104 11386260 185 15051727634267170274 11408170 132 18409737240567084172 11578821 258 18412545405654648601 12089408 11 18334008424322376314 125118 31 18408604742693831365 12539765 74 18411142428806751998 12592606 108 9943811084332546380 13383665 225 18261408732582041460 14428016 248 17894635889766235884 15183329 4 16988554664301691979 15690457 1 9295297127721928600 15706992 2 17822301214597800500 1577012 14 18343014519237993078 16087824 20 18342460335070262473 1754908 1 15213300845703205856 1754911 235 17917714630243176452 19315958 150 18412549781830210095 195137 175 18130795567883510905 2026 5 9655311336317008340 20721686 146 18412545396678709357 21033648 29 18129365137900654794 21095123 293 18261114110256964516 21792934 111 18060127710211347714 22149856 69 13912878666698015871 23576562 1 16557890381416172425 24771293 8 18259702319835327103 335352 9 18201998863383855711 3383291 50 11025796496582877841 3633792 109 18272658956989803834 3711267 37 18335994137505589012 4073 2 18335424590361147003 4169191 19 18202286884043453243 5937810 71 18059863827362867025 6201320 82 17916878894412479081 636775 72 18408321065296157925 9962374 69 12685389495393603299 > 611.73 33.76 3.06 1 14.14 1.11 0.04 33.49 -1.56 -2.08 -0.79 -0.44 0.18 1.19 > 1309.183 > 340 > 2 5 10 $$$$