10404448 -OEChem-09042101043D 40 42 0 1 0 0 0 0 0999 V2000 -0.0184 0.8327 -0.9538 S 0 0 1 0 0 0 0 0 0 0 0 0 5.3077 -1.3003 -0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 2.3222 -0.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4735 0.0980 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7969 1.1198 -0.8689 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -0.7061 0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 1.3791 1.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 0.0640 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 0.2651 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -0.6591 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 0.3794 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 -0.4228 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 0.4685 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 -0.6678 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 0.7135 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -1.8697 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 1.5752 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2645 0.7668 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2759 -1.5713 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4316 1.0116 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 -0.1434 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6479 -1.2923 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 -2.3629 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -0.9968 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 0.5316 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 1.9922 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -2.3778 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -2.5921 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -1.6143 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 2.4782 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 1.6610 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 -2.4667 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6194 2.0708 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 0.4207 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 0.7948 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3353 -1.9899 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -1.9726 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 -2.9904 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -2.9791 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9304 -0.6235 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 4 21 1 0 0 0 0 4 40 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 10404448 > 0.6 > 1 42 50 14 49 9 72 45 7 19 5 59 8 39 30 73 70 28 67 31 15 35 21 48 29 41 13 46 64 18 37 26 36 6 40 4 68 57 3 2 54 25 33 47 23 10 66 22 34 32 24 20 27 51 12 71 62 16 17 53 52 55 11 56 44 60 61 43 63 69 38 65 58 > 29 1 0.3 10 -0.14 11 0.2 12 0.08 13 -0.15 14 0.23 15 -0.14 16 0.14 17 0.16 18 -0.15 19 -0.15 2 -0.36 20 0.14 21 0.08 22 -0.15 23 0.28 26 0.27 3 -0.5 30 0.15 31 0.15 32 0.15 36 0.15 4 -0.53 40 0.45 5 0.03 6 -0.57 7 -0.62 8 0.34 9 0.17 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 acceptor 3 5 6 11 cation 5 5 6 11 13 14 rings 6 13 14 18 19 21 22 rings 6 7 9 10 12 15 17 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 009EC26000000001 > 63.2992 > 45.778 > 10 15 18337382842661503480 10673678 19 18118695559302695180 11524674 6 17847059982930619079 12107183 9 17125942893497945723 12236239 1 16128654158762225447 12516196 113 18410855473256059653 12596602 18 17060337469999469035 12616971 3 17632572747355949268 12633257 1 16630522951131145660 12730499 353 18341894126190886664 13073987 5 18272932683497450688 13402501 40 18408887334420412050 13533116 47 17704072872103763130 13668630 136 13623525744861337585 13685833 64 18409452479397176443 1420 363 18333450945576761779 14251764 18 17060614520874755501 14341114 176 18342177773503307064 14386348 63 18335141981580797159 14933364 13 18411983563506455017 15183329 4 14333412254960046771 15475509 35 17750498617374778594 17844677 252 18343306946228256177 1813 80 17312820485137685372 18222031 100 17240203227007131948 19141452 34 18341611564070758407 21033648 29 18130489886909418145 21033650 10 16589154796872652804 21267235 1 17894920650814583147 21623969 137 18202005421345483222 22122407 14 16916516955519032651 2215653 11 18408879629813027095 22224240 67 18271799172760638778 2297311 6 18113903741098052269 2303208 19 18335427863009441139 23035841 295 17894630335908973507 23557571 272 18041562438188736692 23559900 14 18336824294923018233 239999 70 18408324385057568042 29717793 49 14129051492162224018 3004659 81 17385730200639387412 335352 9 18040997354886509933 3383291 50 17749959989800464931 34797466 226 17603592937000201036 3545911 37 18341611537926239129 4073 2 18262240035722484522 4325135 7 17749393693618431284 4340502 62 18187075175312758498 465052 167 18343586222677434286 5104073 3 18271519785354481400 59755656 215 18186802443908748139 > 444.63 18.1 1.89 0.97 8.89 0.39 0 3.33 2.44 -2.03 -0.08 -0.13 -0.08 1.87 > 951.889 > 249.5 > 2 5 10 $$$$