69816513 -OEChem-05102403173D 38 40 0 0 0 0 0 0 0999 V2000 2.3982 -0.3998 1.7697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 1.6573 -0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 1.1740 0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -0.6551 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 0.3786 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 1.2396 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 0.9980 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 0.3167 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -0.3189 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 -1.9790 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2593 0.0441 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 0.5637 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 1.9398 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 1.3728 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7304 -0.4115 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9574 0.1903 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7495 -2.2852 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -1.2720 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 0.7698 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -1.2662 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9043 -0.6644 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7644 -1.3927 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 2.1191 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 1.6332 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -1.1074 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -2.7800 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0114 0.8195 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 2.9898 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 2.2346 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 -0.3229 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2914 0.7511 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -3.3092 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7454 -1.5018 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 1.9665 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -0.0752 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3467 -1.8336 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 -0.7633 -2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 -2.0583 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 1 0 0 0 0 2 13 2 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 11 18 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 19 2 3 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 69816513 > 0.8 > 2 12 17 9 22 1 6 11 19 5 18 10 16 20 15 7 14 21 13 4 8 3 > 35 1 -0.57 10 -0.15 11 -0.15 12 0.57 13 0.16 14 -0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.04 2 -0.62 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.54 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 5 0.31 6 0.2 7 0.03 8 -0.14 9 -0.15 > 5 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 2 4 5 7 9 13 rings 6 4 5 10 11 17 18 rings 6 8 15 16 20 21 22 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 042950C100000002 > 61.2237 > 30.478 > 10087517 78 10375875164961995939 10299344 5 18040718051934252963 10638233 991 16153710929173974652 10730089 47 18408038490601630034 11056379 131 18334573504374198829 11128504 68 17095526201664612492 11315621 246 18113617902302784559 11393246 34 18059288868559482319 11408170 108 17846785140032357495 11524674 6 17275384326653034543 11545043 162 18202842149583431553 11578080 2 16879889869904408223 11646440 116 16702302335095520986 117890 112 9439405731206698840 11991303 11 14924235953374347450 12166972 35 18187087273434330244 12236239 1 17675924291784389069 12616971 3 14692567749468942569 12778500 126 10303823039013151972 13288520 33 18408038529404113045 13402501 40 18201723954853407126 13533116 47 15841552964547740054 13668630 136 18272655615362822814 13673619 4 18343021103169572385 13685833 64 17989207045002032560 13782708 43 18059571433919581615 13911987 19 14490190514073797793 14123256 34 18335707186745476931 14216079 64 18343021116592453415 14251764 18 13110956539532325368 14251764 30 18413107260221688284 14420673 8 18412828006165147291 14528608 73 17094962152204851100 14598715 104 10953742252587584806 14767858 380 17022623074325789400 14840074 17 15719113565117260846 14931854 50 17677038140730729339 15183329 4 18333453127652438858 15348495 7 16916777547805865842 15352257 5 18342459227052985486 15419008 91 18269251540037971824 15510800 12 17488473988421973422 15799311 1 18335147448879239914 16992828 155 16445307864155088629 17844677 252 18412265042815589104 18335252 98 18341332301197325504 18927931 339 18335700568622821343 2026 5 18130507435908926230 20281389 69 9799698099062970094 20621476 21 18272096018966736391 21150785 3 17967256416624889828 21267235 1 18260268590594805963 21315759 40 17676482809911530480 21424621 283 8069765017535631143 21623969 137 17346601863678857406 220451 1 17894627024779553169 2297311 6 18410857655379157253 23016692 55 18334575750098151860 2303208 19 18272651259606562768 23035841 295 18335420162396518257 23081809 10 16732977592260175576 23522609 53 17896905186813072132 23559900 14 18265042712763939041 3004659 81 18333450946062142908 335352 9 18261103081608714309 34797466 226 18411702127580426668 3663271 9 12967121710205783804 4107672 100 17967810506066405373 4325135 7 17603585209853095998 439807 62 18409732824787400006 465052 167 17988646290162041220 59755656 215 18411699876648279031 653340 110 10446837649329063314 8863177 126 18201154463791023882 > 436.92 21.69 1.93 1.15 8.79 0.32 0.09 11 3.14 -2.19 0.07 2.22 0.12 1.19 > 951.262 > 236.4 > 2 5 10 $$$$