69002508 -OEChem-04242415233D 38 41 0 1 0 0 0 0 0999 V2000 -6.6614 -0.7283 0.3087 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 2.9862 -0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 1.0667 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -1.8333 1.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 1.5914 0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 -0.2220 -0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 0.5564 0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1625 -0.4828 1.1146 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9717 1.7075 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 0.0310 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -0.3465 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 -1.3486 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 -2.3119 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 1.7841 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 1.0535 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 0.5969 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 -0.5249 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 0.5826 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 -1.7418 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9551 -0.6369 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 -1.7796 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 0.8703 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -0.1448 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 2.3319 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 2.3517 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 -0.9419 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 -0.6068 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 0.7285 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 -0.0312 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -1.7391 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -1.2715 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -2.4790 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -2.4905 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 -3.2806 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 2.5510 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8340 1.4783 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -2.6350 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 -2.7211 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 M END > 69002508 > 0.6 > 2 18 5 16 19 6 11 21 13 20 12 1 17 9 8 4 14 7 10 3 15 > 23 1 -0.18 11 0.3 13 0.27 14 0.71 15 0.1 16 -0.15 17 0.23 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 3 -0.66 32 0.36 35 0.27 36 0.15 37 0.15 38 0.15 4 -0.9 5 0.03 6 -0.57 8 0.27 9 0.3 > 3.4 > 9 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 3 5 6 15 cation 5 3 7 8 9 11 rings 5 5 6 15 16 17 rings 6 16 17 18 19 20 21 rings 6 4 7 8 10 12 13 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 5 > 041CE50C00000002 > 35.932 > 45.969 > 10616163 171 18268992153602875406 10670039 82 9871196115177437362 12107183 9 18053951640969285993 12236239 1 18272654580222807585 12403259 327 15841542003105638838 12553582 1 18337098016977142862 13167823 11 18412544336022084043 13533116 47 18201439224570625569 13551218 46 18342739611656492623 14341114 176 18341055198307190651 14420673 8 18270971115629709759 14576447 43 18261395512524653138 14617045 38 18409173211654335006 15188451 53 15913030067853779471 15196674 1 18411698781309740497 15324115 91 15719663295350847010 15342816 4 18334576820083007486 15352361 1 18411418401671178518 15537594 2 18335706056599670939 15664445 248 18338249266367016820 17349148 13 17917993897511569661 17492 89 18196653114938013391 17804303 29 18273214188159097945 17818456 19 18131360695844683345 17844677 252 18341900683757076401 17959699 21 8358264743480863511 1813 80 17748827414427240573 18222031 100 18342449357354769605 19141452 34 18131349747904344143 20281475 54 18410009901685619728 20291156 8 18410853252789453648 20403669 9 18342179946725292510 20645477 70 18335980956202718204 21033648 29 14405193832908970881 21150785 3 11530764851886699251 21267235 1 18411144627433653531 21279426 13 18335976464120555629 221490 88 18190466158412162195 2215653 11 18409722968111366295 2255824 54 18045781449231245260 22950370 63 18409453565707352230 23016692 55 18341060656920532318 235170 7 15502372305326892938 23522609 53 18122660251222404649 23559900 14 18340199812478334881 239999 70 18271811250593693164 2871803 45 18187362125586560306 3004659 81 18187646882150549534 314173 41 18336266824941392228 335352 9 18411982443321792413 3421961 26 18341328968096988384 351380 3 18410012134873532259 4214541 1 18412825755264661065 4325135 7 18335423491713733996 46194498 28 17240765137314730565 465052 167 18342462546946433503 5104073 3 18272084972331742825 7970288 3 18336542712177103514 8863177 126 17896333591585921299 960060 61 18041002851489899036 9709674 26 18264208187189761083 9981440 41 17184745239451175457 > 408.25 13.07 2.36 0.88 8.58 0.39 -0.05 -6.76 0.05 -1.31 0.19 -0.77 -0.2 -0.2 > 885.978 > 225.4 > 2 5 10 $$$$