69918585 -OEChem-04252412093D 48 49 0 1 0 0 0 0 0999 V2000 -1.7285 -0.6859 -0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -0.6812 0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 -2.6055 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -2.6776 1.7026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -3.0236 -1.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -3.0219 1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 1.5667 -0.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 1.5650 0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6053 1.3173 0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5689 1.3482 -0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3555 -0.9858 -0.6713 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3372 -0.9887 0.6924 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1660 -2.2974 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -2.3220 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 0.6355 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.6390 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5245 0.8149 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 0.8256 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -0.2981 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 -0.2817 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 2.0966 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0453 2.1084 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 1.1523 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2337 1.1767 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 -0.1294 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 -0.1062 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 2.2654 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 2.2841 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3859 0.1364 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 0.1729 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 -0.2368 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -0.2625 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -1.3129 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 -1.2974 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 2.9765 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 2.9839 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2967 -1.0362 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 -1.0088 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 3.2663 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 3.2857 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -3.4623 -2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -3.5452 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3595 -0.5021 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0961 -0.4038 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4252 0.4534 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -0.4838 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 -0.3492 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3858 0.4949 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 23 1 0 0 0 0 9 29 1 0 0 0 0 10 24 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 34 1 0 0 0 0 21 27 2 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 69918585 > 1 > 1 37 34 38 14 25 35 17 20 26 4 18 2 33 27 31 21 36 28 3 29 30 13 24 39 22 10 16 12 9 32 19 6 11 5 23 15 7 8 > 40 1 -0.43 10 -0.36 11 0.34 12 0.34 13 0.66 14 0.66 15 0.63 16 0.63 17 0.09 18 0.09 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.65 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.5 42 0.5 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.36 > 11 > 12 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 5 13 anion 3 4 6 14 anion 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings > 30 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 042ADF7900000001 > 91.1877 > 61.023 > 10 15 18334014986947865521 10165383 225 18040716965798163320 10190206 1 18196356225059790991 10369192 42 18411698781468432077 10674148 151 18408038525488928320 107951 10 18260548948432217938 10930396 42 9655005573716126604 11135609 99 12108089793895606441 11421498 54 17417533493401309793 12516196 113 11386365941432177773 14257110 125 18410573981115401453 1454969 45 18271235098132356951 14933364 13 18410856563951165765 15064986 266 18189341350339635550 15183329 4 17203331104527562976 15357212 105 17534641583755499964 15728490 51 18334858360017529683 15849732 13 18186240641080639420 15927050 60 18334009519123085346 15961568 22 18335139757189275493 16992610 120 18187942689881429676 18006028 8 10881399837471200941 18608769 82 18409450327940223915 19611394 137 18188783880658840321 20567600 254 18260824895537728389 21033648 29 18199456840088073696 21756936 100 18262230122937659706 22224240 67 18040434399904982513 23559900 14 17345744326635719960 244849 19 18192176869583084139 249057 3 18410576211021268204 2838139 119 18342171193708394404 3009799 131 11312056547670371677 3178227 256 18408892849543652913 335352 9 18272370889175185492 3411729 13 18338516335674652271 4073 2 18114746057679023640 4340502 62 17968096399894439731 4461854 278 18128828628610809719 5104073 3 18191313672574131089 5758199 1 18333733511628354617 59755656 215 18272937085327070213 59755656 520 17894906365136431682 6081469 158 8070034358681227212 6669772 16 18412266099662458582 > 558.69 20.42 3.03 1.17 0.84 1.83 0 -14.17 -0.25 -0.09 0.03 -0.05 1.18 0.08 > 1190.422 > 307.9 > 2 5 10 $$$$