10248465 -OEChem-03282410503D 55 59 0 1 0 0 0 0 0999 V2000 1.1917 -2.0684 -0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -2.1778 2.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -1.2627 -1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.9469 -0.3657 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.9774 -1.0963 0.6246 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 0.4920 -0.2206 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3480 -0.1028 0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6871 1.6919 2.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8040 0.2911 0.2581 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5521 0.6551 2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 0.9771 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.6695 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -0.0556 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 2.3747 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 0.7873 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -1.5663 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.9402 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 2.3037 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 0.4480 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 0.1460 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -0.8264 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3405 0.9775 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -1.6072 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -3.4483 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5114 0.2104 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5302 -1.0639 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 -1.6353 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 0.0112 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 2.2337 2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -0.7663 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8023 -0.0109 3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 1.1804 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 1.6966 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2477 0.2281 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 3.2063 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 3.4275 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 1.8112 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 3.4167 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 0.6183 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 1.8752 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.7128 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 2.9672 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 -1.9548 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 0.3852 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 0.4965 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 1.9712 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -2.5981 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -3.5991 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -3.7276 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -4.0719 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 0.6164 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4493 -1.6440 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1495 -2.6949 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 -1.5428 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 -1.0760 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 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 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 10248465 > 0.8 > 1 11 10 2 9 8 7 12 4 5 3 6 > 26 1 -0.43 12 0.27 13 -0.33 14 0.27 16 0.66 17 -0.18 18 0.18 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.28 3 -0.56 4 -0.81 43 0.27 46 0.15 47 0.15 5 0.03 51 0.15 52 0.15 6 0.27 7 0.24 > 6.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 13 17 19 21 rings 6 19 21 22 23 25 26 rings 7 4 6 7 13 14 17 18 rings 8 4 6 7 8 9 10 11 12 rings > 27 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 009C611100000001 > 86.6671 > 45.939 > 10498660 4 18113614586561690765 10693767 8 18343295955570911895 10930396 42 18268970091600198354 11578080 2 14548161079226648330 11961588 58 17241618401714831604 12236239 1 16805591599353303504 12553582 1 18186518804880255029 12597179 24 17700399558653618600 12778500 126 17345775031224920275 13134695 92 16845288371209790449 13140716 1 18044360859049586625 13224815 77 17530955896187277377 13583140 156 16199012019772569973 15210252 30 17676211259882197997 15238133 3 17313650595311181637 15664445 248 18333730229936211148 15848702 151 17918278662000718573 1601671 61 18114173142884906893 16945 1 18342179968257969448 17349148 13 18115849954304995049 17492 54 17531544168930519716 17909252 39 18199751341189337922 17974551 9 10950607458937054086 1813 80 15984835804687969236 20626108 58 14405187295900128537 20691752 17 17024593283219940929 20905425 154 18265326210063038870 21285901 2 18411143524122957356 21421861 104 17170652412433567857 22149856 69 18194692691018748707 22393880 68 18409158931504851871 22907989 373 17538334705788791190 23559900 14 18409725188488307861 23569914 152 17194586470110013709 2748010 2 18046068430207784273 2818148 4 18125163723439702225 2838139 119 14923948972328690726 3060560 45 18339352062990197618 3286 77 17775573039268266612 3323516 105 18343587351684029742 4280585 95 17614276667981280286 4340502 62 15841259450524432594 4409770 3 14793289263692585386 463206 1 18272656735769727462 474 4 13262403279842850820 5104073 3 10807642468205090823 54040823 5 15625665053822424073 6669772 16 18058719325836301946 6823239 73 18409444817233484299 7364860 26 18340752780917087571 > 528.08 9.18 2.86 1.86 8.79 0.82 0.28 3.08 -5 -1.48 0.14 -1.94 -0.13 1.45 > 1163.914 > 280.3 > 2 5 10 $$$$