9844898 -OEChem-09042104543D 52 54 0 0 0 0 0 0 0999 V2000 -0.0902 0.7734 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0999 -1.9379 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 -2.7086 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 2.9845 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 0.3249 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 2.7867 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -2.9511 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 0.3264 -2.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 0.8514 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -0.6332 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 0.6117 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -0.3505 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.7375 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -1.8311 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -1.6079 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 1.7628 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 -0.0366 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 0.4152 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 1.6629 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.0011 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 0.2259 1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 0.2963 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 0.5584 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 0.5230 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -2.6381 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -2.9901 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 3.6950 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 0.4134 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -0.8950 -2.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 1.1067 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -0.2034 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 0.2135 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 0.7181 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 2.5249 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 -2.1659 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 -3.6640 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -2.6660 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 -2.1804 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 -3.2182 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 -3.8794 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 4.6462 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 3.1279 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 3.9025 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 -0.4243 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3723 0.3649 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 1.3616 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 -0.7073 -3.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -1.2506 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -1.6573 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8187 1.3203 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6931 0.2257 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 1.9960 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 19 1 0 0 0 0 6 34 1 0 0 0 0 7 14 2 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 9844898 > 0.8 > 11 8 9 15 10 6 12 14 16 1 17 4 7 5 13 2 3 > 34 1 -0.16 10 0.09 11 0.08 12 0.05 13 0.08 14 0.47 15 0.09 16 0.08 17 0.03 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.36 6 -0.53 7 -0.57 8 -0.36 9 -0.36 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 10 11 12 14 15 rings 6 10 11 13 16 18 19 rings 6 17 20 21 22 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 009638A20000000B > 149.5075 > 60.964 > 10006869 2 18197491819403814545 10411042 1 17760363692648824075 10498660 4 18410291372040503845 10670039 82 18262247607965949428 1100329 8 18337954614377556145 11578080 2 17097753687589242943 12236239 1 17531239595930537226 12390115 104 18199477567405350961 12616971 3 16805598205397931582 12788726 201 18044669821785154402 12838862 33 18337091420630348621 12916748 109 18411139117586919648 12954195 1 18128553569406786444 13140716 1 18191868031833032017 13402501 40 18130216155695510200 13540713 5 18192128444438400643 13782708 43 17775294871812292894 14790565 3 18336273422254479565 14840074 17 16878239613775831862 14910302 57 18342181033847514206 14955137 171 18267324182253208195 15131766 46 15431747504184518662 15183329 4 18115606837924260086 16087824 20 18410849951362512237 16752209 62 18334295413641449466 20645477 70 16773806866400218534 21033648 29 17702649077823761200 21033650 10 18337128795498750112 22122407 14 15791740680408463532 22393880 68 18342742871278266310 23366157 5 17679580043540905722 23402539 116 18339634637404605294 23557571 272 18271523199716292072 23559900 14 18343311362245336444 23569914 152 16620108081057425117 34934 24 18410284792946963963 350125 39 18120090585152309298 392239 28 18412543240731980385 469060 322 18335155171774023673 474 4 17603308120180523410 5104073 3 18117559523040198329 59755656 215 18341619182920741982 9981440 41 18187082840827328819 > 564.56 14.15 3.25 1.5 8.6 0.22 -0.42 3.42 -1.19 -3.58 0.57 2.86 -0.38 0.5 > 1225.889 > 309.5 > 2 5 10 $$$$