71457006 -OEChem-04192409163D 56 58 0 0 0 0 0 0 0999 V2000 -2.7838 0.1451 -0.7016 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 -1.4473 0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 -3.3926 0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5081 0.8265 -0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 0.0215 -1.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 -2.3630 0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 0.9626 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 -0.0780 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 -0.2894 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1542 2.0681 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4476 -0.4845 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8054 2.3979 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -0.4907 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -0.6784 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 -1.3170 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -0.1394 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 -1.4931 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 0.6903 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.8636 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -1.1777 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 -2.3854 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8037 -1.1616 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7346 -0.0691 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9254 0.9712 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8092 2.0076 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4276 -0.0730 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5022 2.0036 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3115 0.9632 -1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 3.1188 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7508 1.9494 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 0.8761 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -1.1002 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 0.0715 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6195 -0.2145 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 -1.2203 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 2.0370 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8226 2.8911 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 0.5960 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7156 -1.4520 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0016 0.2765 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8001 -0.4911 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2416 3.3734 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 1.6923 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 2.4954 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 -2.4218 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 1.5135 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 1.7974 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 -3.2000 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 -1.9896 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 0.9757 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 -0.8773 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1952 2.8040 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8516 0.9597 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7944 2.8496 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 3.3374 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3109 4.0425 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 71457006 > 1 > 1 41 31 73 53 30 71 27 36 64 6 13 21 17 59 15 40 32 35 76 68 29 10 8 56 16 46 37 61 23 48 49 50 58 45 47 60 4 57 67 55 34 19 65 44 70 9 75 38 20 26 54 7 2 72 63 39 74 33 51 5 3 12 42 18 43 22 14 62 28 66 11 25 24 69 52 > 37 1 -0.2 10 0.27 13 0.09 14 0.54 15 0.12 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.62 22 -0.18 23 0.03 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 38 0.37 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.27 8 0.3 9 0.27 > 8.4 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 1 6 15 16 20 21 rings 6 13 15 16 17 18 19 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 044258EE00000001 > 79.1586 > 40.613 > 10 15 17676204650143351709 10835480 77 18412827997015900750 10906281 52 18336844008807030839 11135926 11 17531236266777813234 11181472 205 18200600198946998178 11315181 36 18060703909895854575 11475781 23 18342469127200204774 11578821 258 18267585891944663388 12166972 35 13686292483267688531 125118 31 18339645637734163628 12522641 24 18411974734224969322 12838862 33 18113887265819821933 13668630 136 11386358249741881880 14344974 204 12180429966759512865 14394314 77 18040714770616168576 14429380 56 15626219144270975488 14444916 359 13479131285570300856 14729087 3 18410575089211318933 15021287 119 16370731461108107695 15461852 350 17846492673547942639 17093844 174 18334577975519134187 1754908 1 13984664780438723324 1818759 1 13912320162821814240 2026 5 8502114962899840072 21130935 74 18407761439167798458 21150785 3 14979958081773013036 21756936 100 18413113853909130179 23559900 14 18340768246899069977 23576562 1 17273967120030268333 24771293 8 18411702097215073188 4169191 19 18410008815206405053 4516262 110 18196654000682165813 504579 68 13686293586889413348 5104073 3 17387424642642184652 54039377 194 10447917383396837905 5758199 1 18409732833556195413 5937810 71 17418103079290687353 6328613 192 18409169917767398569 636775 72 18341895207711074145 7226269 152 18342745079376486521 9953998 17 18186800300988423452 9995097 26 9727631722418262972 999808 66 11097851904434336345 > 573.97 29.35 2.74 1.23 38.53 0.13 0.04 20.81 4.08 -3.04 1.48 -0.8 0.45 0.15 > 1203.146 > 325.5 > 2 5 10 $$$$