166576 -OEChem-04272400113D 46 49 0 1 0 0 0 0 0999 V2000 -4.4315 2.1483 0.3268 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3614 -0.9249 0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 -0.5715 0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 0.7161 0.3209 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9375 -0.5219 -0.0413 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7127 0.6950 -0.3381 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0568 -0.5669 0.1471 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2125 -1.7637 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -0.1613 0.7073 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0354 1.8845 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -1.8611 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -0.6502 -0.5133 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0982 1.9524 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 1.3440 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -0.6975 -1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 1.9020 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 0.6568 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 -1.8743 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 -1.8303 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 0.6929 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 -0.5684 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 0.7160 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 0.6492 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.4594 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1662 -1.7287 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 -2.6758 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -0.3025 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -2.6996 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 -2.1236 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 2.7697 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 2.1729 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -0.7884 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 2.8456 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 2.0569 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 1.8472 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 1.5259 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 0.1489 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 -1.5936 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -0.8109 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 1.9106 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 2.8270 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -1.9292 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -2.7965 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -1.8603 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 -2.6921 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 -1.8588 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 44 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 M END > 166576 > 0.6 > 1 > 11 1 -0.14 12 0.14 16 0.14 17 -0.28 19 0.06 2 -0.68 20 0.15 21 0.49 3 -0.57 44 0.4 9 0.28 > 1.8 > 7 1 2 acceptor 1 2 donor 1 3 acceptor 5 4 5 9 10 14 rings 6 12 17 18 19 20 21 rings 6 4 5 6 7 8 11 rings 6 6 7 12 13 16 17 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 8 > 00028AB000000001 > 60.3169 > 35.619 > 10616163 171 18411418418919749439 10646746 165 18411699889643385486 10967382 1 18409445920607478142 11132069 177 18410855464649988965 12107183 9 17906732501540175795 12236239 1 17603588500346450094 12251169 10 18411982485891409967 12403259 226 18335411328034308420 12403259 415 18343292687480120072 12403814 3 17603864486196824669 12553582 1 18335411383436009239 12596599 1 18059311914604671898 12633257 1 18337665313374086504 13140716 1 18410009961540926840 13224815 77 18261110776834224181 13544592 145 18130801009797232390 13583140 156 16660909002926498349 13675066 3 18060697294934250648 13862211 1 18408598184395133211 14223421 5 18336825264946979357 14341114 176 18409732876031088888 14787075 74 18268427013120823696 14790565 3 18193000545921666044 15196674 1 18410571799145148184 15375358 24 18272932708744806975 15536298 74 18342459257016990468 15788980 27 16298383543970130717 16945 1 18337665296273364460 17349148 13 17167580475449883210 17804303 29 18411703188321024925 1813 80 17240485805637470077 18186145 218 18408882927936583620 19050596 39 18261391126561145250 19141452 34 18201157749736580063 19591789 44 18410570729682545170 200 152 18202279221062213179 20028762 73 18199750418019698823 20261772 1 18412262865097825555 20510252 161 18272089362136660265 20645477 70 16916797244842481382 21267235 1 18409174319982477867 21421861 104 17897156923493565770 21673915 165 18410854408029985873 23402539 116 18411972568247629199 23557571 272 18343588438495151126 23559900 14 18199750254636056070 2871803 45 18334004008309856414 335352 9 18338514127760827620 34934 24 18336257956113403381 350125 39 18409448081720222732 3680242 22 18335983056541829938 4214541 1 18411417297975444201 5104073 3 18410852157419839232 59755656 215 18339082580069054110 7097593 13 17537423034071130027 77779 3 18411981377299282664 9709674 26 18411704300358988454 9981440 41 17037258952639762665 > 422.3 10.28 2.36 0.86 1.14 0.31 0.17 0.09 -1.81 0.89 -0.01 -0.34 -0.06 0.1 > 897.36 > 236.5 > 2 5 10 $$$$