60194073 -OEChem-04192409003D 70 75 0 1 0 0 0 0 0999 V2000 -3.3745 -0.5786 2.4505 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 -2.4824 -1.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 1.1937 -2.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 6.0061 0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -1.4139 -0.9164 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3317 -2.2568 -0.5338 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 2.2824 -0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -0.6013 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -1.5816 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -0.5156 -1.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 -1.1268 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 0.7681 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 0.9749 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -0.0405 -1.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8621 -1.8231 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -2.4053 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -2.9907 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 2.0240 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 -2.7784 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4344 -1.9496 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 -2.5548 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.9482 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 -1.8811 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 0.1444 -2.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 2.4754 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 2.8909 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 4.2893 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -2.1503 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 3.8135 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 4.7063 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 -1.4729 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 -3.0789 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3654 -1.7240 1.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 -3.3301 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 -2.6526 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3002 6.8722 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.4607 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -2.6283 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 0.2683 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -0.2220 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 -1.2902 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -0.3616 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 0.1051 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -1.6857 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 -2.6270 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 -3.2574 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 -2.6514 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 -3.9150 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9880 -3.5371 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2222 -2.2783 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 -0.9054 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 -2.1516 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -1.1724 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 -2.8287 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 -0.7558 -3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 0.3823 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 1.7997 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 3.5976 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 2.1428 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 3.4158 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 4.9450 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 4.1506 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 1.2994 -3.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 -3.6186 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8991 -1.1963 2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8709 -4.0539 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0909 -2.8483 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 7.8635 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 6.5601 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 6.9802 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 21 2 0 0 0 0 3 24 1 0 0 0 0 3 63 1 0 0 0 0 4 30 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 16 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 60194073 > 1 > 1 38 42 52 49 21 31 28 51 55 4 11 24 37 27 53 8 3 41 50 18 30 35 22 45 33 19 47 34 43 5 16 15 17 48 39 12 9 25 10 29 7 13 40 26 23 6 14 54 2 36 46 32 20 44 > 46 1 -0.19 12 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 17 -0.1 19 -0.2 2 -0.57 20 -0.2 21 0.63 22 -0.15 23 0.41 24 0.28 25 -0.15 26 0.26 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.08 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.36 48 0.1 49 0.1 5 -0.81 50 0.1 51 0.1 52 0.1 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.05 8 0.18 9 0.27 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 5 7 12 13 18 22 rings 6 18 22 25 27 29 30 rings 6 28 31 32 33 34 35 rings 6 5 8 9 12 13 14 rings 6 6 8 10 11 15 16 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967D1900000001 > 106.0702 > 55.994 > 10074138 170 17906731402102511264 11297750 10 18187355567577681775 11488393 25 18265605670615743684 11578080 2 18113620118727598901 12293681 160 17615375118566940429 12293681 4 18194683657293347404 12788726 201 18118714070152506054 12988421 55 17405126908577558688 13140716 1 18339647724349479620 13383661 66 12976186122293185641 13540713 4 17970325187879722695 14444916 359 17833550472749802672 15347590 135 18260823835430120706 15420108 30 17627797740139730094 15775530 1 18262225733581427453 16114785 44 17693935198364387337 17980427 26 17839749505830581973 18603816 31 14057578778465834466 19611394 137 18335129926404579298 20101258 96 18341049610232952662 21639891 77 18262232218707457909 22956985 138 18116989099458715170 244849 19 17970328508026982359 3418910 222 18335987481392086620 376196 1 17037190594388569293 4058900 60 17546748391586425953 44802255 64 10159117520214278930 469060 322 18268165175067335794 5171179 24 18336258046497867631 6086070 43 18412269441415429519 6376802 137 18187928344284992506 6697151 62 18339067281521970767 79837 15 17544766629203777010 9896288 288 17978508638140763458 > 701.04 11.28 8.03 2 0.67 16.79 -0.41 -19.58 5.55 5.31 3.48 -0.76 -0.72 1.48 > 1529.888 > 384.3 > 2 5 10 $$$$