58496428 -OEChem-09272321113D 47 50 0 0 0 0 0 0 0999 V2000 4.9184 1.3322 -0.5874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -1.3594 -0.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 4.7823 0.6562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 2.5766 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 0.0846 0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 1.4381 0.4124 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -2.3496 1.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 1.0043 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 1.2701 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 2.0288 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -0.2720 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.2144 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 3.2780 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 3.6216 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -0.7737 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -0.5576 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 2.8621 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 -0.0249 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 -1.5688 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 -1.0364 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 -1.8082 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -0.3230 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -2.1175 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 -1.2157 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -3.0103 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1723 -3.4024 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -2.1144 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -2.5595 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 1.8955 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 4.0598 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -0.3441 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 3.9140 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 2.6557 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 2.2560 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 0.5681 -2.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 -1.2222 -3.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 -2.5824 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.5069 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 -0.8806 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0211 -4.0545 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 -3.9141 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 -4.1695 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 -3.0000 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 -2.8013 3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 -1.1012 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 -2.2721 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 -3.2543 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 28 1 0 0 0 0 24 39 1 0 0 0 0 25 28 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 58496428 > 0.8 > 1 8 3 9 10 6 2 7 5 4 > 38 1 -0.18 10 0.1 11 0.62 12 0.03 13 -0.14 14 0.62 15 0.12 16 -0.15 17 0.3 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.37 28 -0.15 29 0.4 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.47 40 0.15 47 0.15 5 -0.16 6 -0.52 7 -0.84 8 0.01 9 0.08 > 3 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 cation 5 5 6 8 10 11 rings 6 12 16 18 19 20 21 rings 6 15 22 23 24 25 28 rings 6 4 8 9 10 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 037C95AC00000001 > 124.9134 > 40.69 > 10411042 1 18412543236431497455 10616163 171 18198338451651633686 10794284 68 17696238903042928624 10906281 52 17986678056494728453 10928967 22 18202281416255492230 11049842 53 15362143865765617659 11991303 11 18117278047916249213 12422481 6 17417546725699884190 12553582 1 18270394009516347662 12633257 1 16056602101042962107 12788726 201 18124015846448897929 13103583 49 18129400305256586523 13140716 1 18343021060262233849 13544653 18 18410008857855430286 138480 1 15314352131895048908 13911987 19 17756165718978753348 14251757 5 18264762164982861829 14363568 33 18123192569489565832 14787075 74 18115029726846393802 14790565 3 17328871405046714240 14844126 61 18199170798680340715 14866123 147 18266741286434792955 15042514 8 18340208471232747193 15250474 111 18048024187128237546 15927050 60 17477208700951193292 16628084 112 17686888433290585077 17492 89 18338800005812811014 1813 80 18058745708970958757 18927931 339 18200311014135109710 20101258 96 18341895181808855713 21133410 38 16828422133866712715 221490 88 18410290315989849144 22950370 63 18411707611783833962 23558518 356 18262246495690387840 23559900 14 18261098703665415468 23598288 3 18341897337966821677 24893989 43 16978448248923827879 314194 84 18340485689685897062 329604 57 18334577958244384454 3421961 26 18267587003717486323 3737641 26 18339930406375264202 4073 2 18193557758421226770 437815 12 18335136531932307015 44880168 125 17203619155284139486 46194498 28 17314789822100468399 463206 1 18263646340853706370 484985 159 18261393296105718667 5104073 3 18341888546854147114 5309563 4 18339361971680716227 5486654 36 18409452462132781571 5912855 24 18339091401709970088 613672 6 18266996492658609898 6431902 208 18410007711542884282 70251023 43 18125138667096369663 7970288 3 18339360876263907475 > 546.43 11.33 4.92 1.37 8.58 3.79 -0.21 -12.24 0.32 -2.43 1.77 -2.22 -0.75 0.47 > 1199.041 > 298 > 2 5 10 $$$$