57825374 -OEChem-05032423493D 49 52 0 0 0 0 0 0 0999 V2000 2.7012 -1.8513 1.8734 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 -3.2436 1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 4.5915 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -0.4158 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 -1.8146 -0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -0.5788 -0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 1.4054 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 -1.2560 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 -0.7903 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -1.3937 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 -0.9313 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 0.2179 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 1.6069 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -2.9282 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 2.1717 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 2.4180 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 0.0719 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 -3.7829 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 3.5591 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 3.8017 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -0.7420 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 4.3726 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -1.6865 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -0.5832 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -2.4723 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -1.3688 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 -2.3135 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 3.9362 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -2.2451 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -0.8171 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -0.0376 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -1.7394 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -2.0815 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -0.4245 -1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 0.0432 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -1.2998 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 1.9359 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -4.1871 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 -3.1998 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5224 -4.6229 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 4.0307 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 5.4518 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 0.1456 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 -3.2077 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1447 -1.2458 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5515 -2.9254 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1991 4.7163 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 3.2981 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 3.3924 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 2 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 57825374 > 0.8 > 3 10 22 15 12 18 7 17 5 20 21 9 8 19 6 1 11 13 16 14 4 2 > 33 1 -0.19 10 0.3 11 0.3 12 0.41 14 0.57 15 0.31 16 -0.15 17 0.62 18 0.06 19 -0.15 2 -0.57 20 0.08 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.36 37 0.15 4 -0.84 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 6 -0.62 7 -0.62 8 0.37 9 0.37 > 5.2 > 8 1 2 acceptor 1 3 acceptor 3 4 6 12 cation 3 6 7 17 cation 6 13 15 16 19 20 22 rings 6 21 23 24 25 26 27 rings 6 4 5 8 9 10 11 rings 6 6 7 12 13 15 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0372585E00000003 > 104.8082 > 40.773 > 10074138 170 17978203003318040994 102385 1 18411980282010036032 10411042 1 18411420643507190918 10622 236 17413294017247376623 1100329 8 18265895761345043857 11578080 2 17774704429203621296 11763715 3 18264227892742061876 11991303 11 17971477295487361261 12107183 9 18270697441178389011 12553582 1 18411134745073049830 12788726 201 18190177888797287043 13009979 54 17916884515721945539 13052359 8 18122341281312607661 13140716 1 18340200783341644232 13533116 47 18120940774672799187 13692114 37 18127116491073297913 13785724 45 18341907328351032223 138480 1 15312379608097959916 13911987 19 17538586682851777660 13955234 65 17836087045588850155 14674994 50 17559941165768362285 14790565 3 17618789055159204648 14844126 61 18191587441292472154 14866123 147 18193835942803544547 15042514 8 18267026042075830164 15131766 46 15795724211710687590 17492 89 18124317357680646587 1813 80 18200605781766472022 18222031 100 18271803561853835710 19427546 20 18336554798667995308 20832881 197 18261109699372881315 21344244 78 18055622057051169323 21478907 32 18410576193060293737 21703447 108 18340476863902507504 22033318 11 17910432595250940467 22849339 104 17981343196106232628 22950370 63 18410863169879931446 23559900 14 18194114347174466363 23598288 3 18339644434356831156 255183 451 18199194073414170943 3383291 50 17330547649325547490 3421961 26 18267866270806829906 4409770 3 18264490573137472837 463206 1 18261393415790348699 474 4 17260186018061689401 5309563 4 18411136969475998463 5486654 2 17907579125293973076 57527358 35 15765886841909465520 59025328 239 17483353733841754941 6058803 2 17971202422518715326 613672 6 18266997579433372902 70251023 43 18337393845592216651 7970288 3 18411699885513221878 86090 222 16953658565785827899 > 537.29 10.8 6.3 1.16 5.25 6.47 0.03 -15.1 -0.69 -7.26 0.11 0.01 -0.96 -0.7 > 1175.529 > 292.1 > 2 5 10 $$$$