67872614 -OEChem-03282409193D 31 32 0 0 0 0 0 0 0999 V2000 -4.0293 1.8375 0.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2752 0.2664 0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 2.3735 -0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 -1.3507 0.5626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -0.0719 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 0.5044 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 0.6428 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 0.7363 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -1.4357 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1083 -0.2827 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 1.1823 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 0.2738 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 -2.2228 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0604 -1.6464 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 -0.7062 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 1.4751 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 -1.2229 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 0.9583 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 -0.3907 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 -0.9204 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 1.7724 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -1.9175 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -0.7420 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -3.2838 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 -2.2714 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 -1.3811 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 2.5279 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -2.2748 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 1.6193 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 2.0482 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9539 -0.4285 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 30 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 11 2 0 0 0 0 4 20 3 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 12 2 3 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 M END > 67872614 > 0.6 > 1 13 5 12 4 10 16 8 15 2 3 11 14 9 17 7 23 6 19 22 20 18 21 > 31 1 -0.53 10 0.08 11 0.47 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.07 2 -0.53 20 0.48 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.45 31 0.45 4 -0.56 5 0.03 6 0.08 7 0.09 8 -0.18 9 -0.15 > 3 > 6 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 6 5 6 9 10 13 14 rings 6 7 15 16 17 18 19 rings > 20 > 0 > 0 > 0 > 1 > 0 > 1 > 18 > 040BA76600000001 > 56.7235 > 30.451 > 10299344 5 18334299764743773318 11315181 36 18410856568567503297 11524674 6 17275384308877118447 12107183 9 17909273472790503841 12236239 1 18413109489119641993 12507557 5 14189287192717577491 12596602 18 17775002431377601074 13167823 11 18411135870000605235 13288520 33 18260266348004685909 13668630 136 15646777777446736426 13685833 64 18259988175678562306 14251764 18 18343021120359529630 14341114 176 18341899618573336993 14420673 8 18410296882510067731 15188451 53 17845925355591851207 15196674 1 18411418453184392902 15348495 7 17774995843082320314 15475509 35 17823115871558010970 15537594 2 17967530151385107802 15716309 27 18333169462194823858 15788980 27 17458339745208909348 17492 89 18046911760380639675 17780758 139 18343862203974033921 17844677 252 18411705391280843952 17857418 61 18411979191435391655 1813 80 17458347446159345509 19141452 34 18411982490118007119 20028762 73 18271519884023470406 20281475 54 18335139833896890828 21065198 48 18270121339322898453 21150785 3 14779553383524420842 21267235 1 18408046199862158942 21403212 168 18339366263212173713 22224240 67 17417801847474723574 22950370 63 18334295379318569548 23035841 295 18334857208359398954 23402539 116 18335697230800067190 23522609 53 18044686168679298460 23559900 14 18268421507521584513 239999 70 18202290204132599894 26918003 58 18131349708806208216 2767999 5 12031785864407344146 2916195 48 8718537308071231470 3004659 81 17967249806590917854 351380 3 18113051632334310098 4073 2 18260834851266854034 42 15 18412829109612825445 4214541 1 18412545405606272685 4409770 3 18044084666925452501 441001 317 9223232953229607447 465052 167 18411419514806271110 5104073 3 18271529809391171945 559249 180 18408882928369242991 5924683 9 17774435118317857175 59682541 35 18339911702826581448 67856867 119 18267305528583247501 9971528 1 18114460166738038932 999808 66 17603879926752291571 > 389 16.2 1.99 0.76 5.74 0.04 0 -6.31 4.35 -0.48 -0.15 -0.08 0.04 -0.6 > 842.065 > 210.1 > 2 5 10 $$$$