24983002 -OEChem-04262402023D 69 72 0 0 0 0 0 0 0999 V2000 -4.1155 -0.2744 -0.0811 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 1.4394 -1.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 3.4191 -1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1145 -0.8840 0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 0.7836 -0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 1.0006 0.2425 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 3.1738 -0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 2.9727 0.7944 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -1.5210 -0.9983 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -0.4420 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -2.6023 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -2.4177 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -2.5020 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -1.0677 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -0.8838 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.9677 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -3.0196 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -3.1033 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -2.9195 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 1.8334 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 4.2533 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 4.7297 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 3.6388 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 1.9036 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 1.4043 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 0.3511 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 1.3496 2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -1.1282 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 -2.8211 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -0.2027 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 0.2966 2.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 -2.0675 -3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 -3.7250 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -3.0349 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -2.7187 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 -2.8645 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 -0.7003 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 -0.7596 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -0.4645 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -0.5214 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -0.6584 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -0.5581 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 -4.1134 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -2.6816 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -2.8257 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -4.1987 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -4.0114 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -2.5092 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 1.4305 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2881 3.4060 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 5.0726 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 3.9140 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 5.1543 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 5.5407 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 3.2699 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 1.7938 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 1.7280 3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 -0.1140 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -1.1389 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 -3.3236 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 -2.6653 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -1.0232 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -0.1355 3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -3.0860 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 -2.1187 -3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -1.7083 -3.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 -3.2960 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 -3.9094 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -4.6905 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 49 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 55 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 24983002 > 1.4 > 1 19 11 47 39 60 44 14 59 35 51 2 57 25 38 41 28 33 4 37 9 16 3 29 50 7 31 30 23 46 42 6 15 21 36 18 5 20 40 13 48 45 53 55 27 56 32 58 10 52 12 8 49 24 54 34 17 26 43 22 > 29 1 1.45 10 0.3 2 -0.57 20 0.69 21 0.3 22 0.06 23 0.57 24 0.12 25 -0.15 26 -0.01 27 -0.15 28 0.36 29 0.36 3 -0.57 30 -0.15 31 -0.15 4 -0.65 49 0.37 5 -0.65 50 0.37 55 0.37 56 0.15 57 0.15 6 -0.73 62 0.15 63 0.15 7 -0.73 8 -0.55 9 -0.85 > 13.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 10 11 12 14 15 17 rings 6 10 11 13 14 16 18 rings 6 10 12 13 15 16 19 rings 6 11 12 13 17 18 19 rings 6 24 25 26 27 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017D35DA00000001 > 63.5399 > 73.501 > 11014199 57 18412547591555138270 11578080 2 17986650624280309136 11621639 254 17976297641111925134 12156800 1 16392323467984104751 12422481 6 17911260333916739057 12553582 1 18045242465305709520 12788726 201 17754178578795818209 13004483 165 18192421979213338409 1361 2 17613438161647255933 14117953 113 18053670170582830965 15297060 5 16772420407269340227 17138139 8 17123955401576338581 19319366 153 17622722433115372975 19930381 70 18117555356584219357 20775530 9 18413387613942662439 238 59 17973726066847890481 340366 18 18338517422591885857 35225 105 17344333459036296183 463206 1 18408609149382946929 469060 322 18123999499988200232 474144 1 18128253583078988119 5080951 261 17320955579110097770 66674814 147 17545869890348928940 > 639.57 8.33 6.03 2.3 2.47 4.99 -0.42 -7.63 0.2 -1.9 2.29 1.19 -0.4 -1.92 > 1334.909 > 364.2 > 2 5 10 $$$$