7187728 -OEChem-04252400143D 48 51 0 0 0 0 0 0 0999 V2000 -2.4638 0.0035 -2.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 -0.2648 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 3.7411 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -2.0724 -1.6666 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 1.7461 0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -0.9520 0.8797 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 1.2594 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 -0.1855 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 2.1684 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -2.8873 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 -2.3174 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -0.7322 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 1.7024 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 3.5236 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -4.2470 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 -3.1344 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 3.0575 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 1.7873 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.5277 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2123 3.9682 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -5.0507 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 -4.4954 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2726 2.2893 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 0.6226 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 0.4140 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 1.5946 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 -0.0720 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 -1.6809 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8632 -2.3137 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8135 1.0022 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -2.4928 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 0.7418 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 4.2951 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 -4.6871 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 -2.7149 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 3.4037 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 5.0231 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -6.1094 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -5.1218 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2464 3.2033 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 0.2337 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 1.9770 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 -0.9671 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 -2.1001 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 -1.9235 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 -3.4015 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7651 -1.9289 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 -2.0685 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 7187728 > 0.8 > 1 19 8 12 16 18 2 17 5 3 9 11 10 15 4 14 7 13 6 > 42 1 -0.57 10 0.12 11 0.18 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.54 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.57 30 0.15 31 0.37 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 6 -0.63 7 0.09 8 0.36 9 0.12 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 10 11 15 16 21 22 rings 6 18 23 24 25 26 27 rings 6 4 6 8 10 11 12 rings 6 7 9 13 14 17 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 006DAD1000000001 > 102.459 > 50.779 > 10653451 467 18189621725927005811 107951 10 18338805502895527333 10928967 22 17693390236314308950 10940486 97 18261406550427646020 11227688 84 17693936701987634268 12107183 9 17619087448528884459 12156800 1 16304074586127840739 12553582 1 17475523149404500181 138480 1 17113821787081859169 14659021 117 18339907312362624048 14725015 67 18412262831333906939 14866123 147 18411984641907223811 15320294 125 17824815643177755658 15322534 239 18338797784744772926 15439362 3 17471010277223130925 15927050 60 18124314905391178253 15961568 22 16680904442317131115 16719943 64 18265900151059446674 17627616 140 17472425348365318306 17859628 97 18194683665999566729 19315092 285 15693764535071209239 20775530 9 17756706695399011074 21133410 171 17403677598303863846 21133410 230 17614614364274613819 21133410 38 15097362129781778498 21133665 82 18053951650213380574 21716022 299 16825792853576540247 23559900 14 18341888585509872192 23728640 28 18411703179694095713 24771293 8 14812745018841382624 3298306 158 17906172850027107621 3383291 50 18411416189905868467 3411729 13 17621890790667757857 3737641 26 17690578793323639276 4015057 19 17774702221796431512 404807 14 18123472936645198355 4073 2 18411134767254651464 445580 42 18408042918317377170 4616759 239 18131058339259063968 463206 1 18409448051749994754 469060 322 16906631448068622478 5265222 85 18192164698230998676 5309563 4 17474953602149054130 5385378 56 17835249943937771329 613672 6 17763445606355031666 9709674 26 18342172331938472776 > 564.26 10.61 7.05 1.34 22.76 5.72 0.34 -0.28 0.12 -6.77 -2.37 -1.06 1.14 0.51 > 1243.392 > 301.2 > 2 5 10 $$$$