583626 -OEChem-03292408063D 34 36 0 0 0 0 0 0 0999 V2000 -0.3572 1.8102 0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -2.6855 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7793 0.4450 0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -1.6189 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 -0.4054 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 -2.0951 -0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -0.0350 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 0.1845 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 0.6313 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -1.7837 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 1.2107 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -0.9309 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -1.2376 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 0.6753 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 1.1092 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 1.5676 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 -0.5740 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 0.8355 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5767 1.0564 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 0.7004 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 0.6828 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 0.4573 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 1.9104 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1516 -1.8763 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 2.1670 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -3.0841 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 2.5369 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 -1.2690 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2175 0.1763 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 1.5545 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8021 1.7330 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 0.7636 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3527 0.7046 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7106 0.2807 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 3 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 583626 > 0.6 > 1 2 > 31 1 -0.57 10 0.69 11 -0.15 12 -0.15 13 0.62 14 -0.14 15 -0.1 16 -0.15 17 -0.15 18 -0.05 19 0.14 2 -0.57 20 -0.15 21 -0.01 22 -0.01 23 0.15 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 3 -0.28 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 > 2.4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 20 21 22 rings 6 5 6 8 9 10 13 rings 6 7 11 12 14 16 17 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 0008E7CA00000001 > 79.7969 > 40.598 > 10 15 17822300089142471161 10411042 1 17547009628593536767 11578080 2 16372674160641607135 11646440 116 18131360729956417745 12011746 2 18343867714206162356 12107183 9 16883265292443157424 12236239 1 17821728364575982728 12390115 104 18200606782784294505 12403259 415 18271806886168682752 12403814 3 17603860122161866327 12592029 89 18260830388827248122 12596602 18 16009036106991604121 12788726 201 17917151585088494121 12838862 33 18339623599328553081 12969540 114 17774993587886710749 13140716 1 18195805395619824248 13533116 47 17845937325755258606 13685833 64 9799686013531589853 14790565 3 18340493274545413681 15099037 51 18413109489146191116 15196674 1 18410293584117342867 1601671 61 18335420166560032380 19784866 170 18260550013367283603 19784866 9 18260544520040867322 200 152 15410902859718217584 20602899 9 15841555197065967759 20645477 56 18411136956590264957 21033648 29 18271796960404465848 21150785 3 16773789308357991541 21236236 1 18270115842097348327 21267235 1 18337681909048720163 21279426 13 18198347256097168284 21421861 104 17822558410029786386 2215653 11 17846790602644285756 22182313 1 18127716952495739775 23198884 109 16272211882006302753 23402539 116 18272365403678827237 23559900 14 18130509730122327960 23569914 152 16477690543055885677 23569943 247 17058109709139313798 25147074 1 18338497699622423879 293599 30 18412545405521584343 3004659 81 18334298635505043022 335352 9 18411982473127912188 34934 24 18411976975032027562 3545911 37 18409731750966090877 3759504 43 18040720302518663427 4072396 5 18410283697508536866 495365 180 17346871274377393218 5104073 3 18189622649006319169 5385378 56 18339930299022518979 542803 24 17603304868826892188 5486654 2 18412829088011524797 59755656 215 18341900650040611190 59755656 520 17312820498260223866 > 419.31 13.63 1.96 0.81 0.54 1.06 0 -5.57 -0.04 0.8 -0.16 -0.6 -0.12 0.28 > 929.572 > 222.9 > 2 5 10 $$$$