49839808 -OEChem-03282418293D 74 79 0 0 0 0 0 0 0999 V2000 7.7791 1.6265 0.0376 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4029 -2.9768 -1.5978 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9355 -3.1846 -0.0696 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 -1.6076 -1.5503 F 0 0 0 0 0 0 0 0 0 0 0 0 11.4974 -0.8954 -1.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.1310 2.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2082 0.1857 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2048 2.0016 -0.9033 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2336 0.9711 -0.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5370 -0.7391 -0.6862 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -0.4495 0.7233 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 0.6080 0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6387 1.1303 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0467 1.8874 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8432 0.6967 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4036 0.2856 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1081 1.6341 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6141 -0.2181 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7987 2.4046 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3052 0.5534 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5519 -0.5481 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8625 2.7361 -1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0531 -0.5350 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3364 2.3781 -2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9586 0.4883 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4144 -1.3497 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3021 0.3082 1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 -1.3210 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 0.3369 1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -0.4778 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1977 -2.2607 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1770 -0.8050 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 0.3947 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 -1.9216 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5407 -0.4996 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 0.3255 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -1.7548 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1469 -0.2909 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 0.1112 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -0.5289 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 0.1481 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -0.3280 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 0.3492 2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8307 1.5998 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4864 2.8681 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4604 1.7828 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7806 -0.2026 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8190 0.8772 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5532 1.9204 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 1.9529 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6738 -1.2887 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1525 -0.0562 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2590 2.2391 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7384 3.4760 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3485 0.2215 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8656 0.2689 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8477 -0.1520 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8844 -1.5926 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3804 2.5560 -2.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7906 3.8118 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3293 1.9603 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8483 3.0970 -2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8240 2.4194 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5011 1.3889 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7863 0.9489 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 -1.9526 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 1.0156 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -1.1122 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -2.8891 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3085 -2.6050 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -0.8579 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 0.3341 2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -0.4881 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 0.6857 3.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 33 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 16 2 0 0 0 0 6 36 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 9 61 1 0 0 0 0 10 25 2 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 11 36 1 0 0 0 0 11 68 1 0 0 0 0 12 33 1 0 0 0 0 12 35 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 65 1 0 0 0 0 28 30 2 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 37 2 0 0 0 0 34 69 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 37 70 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 39 43 1 0 0 0 0 40 42 1 0 0 0 0 40 71 1 0 0 0 0 41 43 2 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 M END > 49839808 > 1.2 > 2 66 50 19 40 53 47 56 35 61 68 29 18 43 69 60 46 58 74 52 77 55 73 30 37 49 41 22 75 64 24 31 65 34 26 51 36 25 23 57 48 63 78 16 59 38 27 44 42 70 72 8 45 71 21 28 62 54 39 11 13 14 33 67 10 4 76 9 32 5 3 7 17 6 15 12 1 20 > 57 1 -0.08 10 -0.57 11 -0.55 12 -0.57 13 -0.1 14 -0.2 15 -0.2 16 0.63 17 0.27 18 0.27 19 0.27 2 -0.34 20 0.27 21 0.41 22 0.27 23 -0.14 25 0.44 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.12 31 1.16 32 0.23 33 0.3 34 -0.15 35 0.31 36 0.54 37 -0.15 39 0.09 4 -0.34 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.57 6 -0.57 61 0.37 65 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.81 9 -0.49 > 12.8 > 12 1 11 donor 1 12 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 1 10 25 32 33 rings 6 12 32 33 34 35 37 rings 6 23 26 27 28 29 30 rings 6 38 39 40 41 42 43 rings 6 7 8 17 18 19 20 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 02F87EC000000002 > 110.1291 > 60.99 > 10533779 47 11963381917301931160 11061554 47 17240760654086616533 11411753 3 18057026129891005267 11828042 206 18335420171403866468 12013929 2 18410579483785652586 12013929 94 17489593402464071998 12498461 61 12175616279283342765 12522641 33 18186524298454962434 12559415 90 17821444642724831896 12664476 115 18333450955069231204 13165054 146 18114452415677668647 15061470 23 17966970526421948140 15065858 18 18186807980638291370 15247644 1 12895078406010184652 15347590 135 11169912750596379189 15890870 6 18060703888216186846 16728433 110 16343702150146824712 1754911 235 18410576197560716680 20105231 36 13902195868448519780 20156587 128 18334013853255873498 21102433 48 14405188340194757164 21362267 2 18341607179479803512 21362267 313 17313377882373372904 21895431 317 14333130732454197765 232437 2 12463572864180644680 23378982 89 16626043348800934449 23399689 5 18335139762534002557 23528940 14 11167933668205368597 23576562 1 18338226185829867877 335352 9 17346881143426204010 395649 100 18339648949006600434 4353968 344 15410892934908984681 4760202 170 18408884061624307592 5028188 123 18333449872225769603 5381727 24 9367344829917443372 59521270 166 18335420175529866247 59584819 82 14476955719182039837 67123 10 17775011198508054130 9663363 56 17676209086649207683 9962374 69 14548729621095782161 > 825.32 58.46 2.32 1.71 76.05 0.29 0.44 36.58 -28.14 -6.59 -1.35 -2.76 0.11 2.46 > 1787.129 > 457.7 > 2 5 10 $$$$