5284533 -OEChem-05102408513D 52 55 0 1 0 0 0 0 0999 V2000 3.0695 -3.3864 0.2179 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 0.0717 1.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 0.1742 -0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 0.7529 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 0.2940 -0.2128 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3757 -0.8935 0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0087 -0.7788 -0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6794 0.5251 0.0266 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5966 -0.1587 0.5135 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6444 1.5871 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -2.1172 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 1.7610 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 0.6407 -0.4558 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6690 -1.6784 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 0.4224 -1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 -1.9684 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 -0.6076 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 1.9207 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 0.5694 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 0.7248 -1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -1.8835 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 1.9990 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 -0.5254 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 1.8061 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 0.7487 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -0.8925 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -0.7275 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 0.4423 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 1.5880 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 2.4621 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -2.9901 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 -2.3947 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 1.9751 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 2.6496 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 -1.9454 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9962 -2.2286 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 0.5666 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -0.4552 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 1.2907 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -2.9481 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 1.9580 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 2.8217 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 0.7521 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -0.1354 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 1.6274 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -0.4088 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 2.8493 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 2.1485 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -1.3830 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 1.5307 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 2.4477 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9400 2.3779 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 46 1 0 0 0 0 3 19 2 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 20 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 21 2 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 5284533 > 0.6 > 1 3 2 > 18 1 -0.14 13 0.14 16 -0.29 17 -0.14 19 0.45 2 -0.68 21 0.14 22 0.06 23 -0.14 24 0.06 25 0.49 3 -0.57 4 -0.57 40 0.15 46 0.4 49 0.15 7 0.14 9 0.34 > 2.4 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 6 9 11 14 rings 6 13 17 18 22 23 25 rings 6 5 6 7 8 10 12 rings 6 7 8 13 16 17 21 rings > 25 > 6 > 0 > 0 > 0 > 0 > 1 > 4 > 0050A2B500000001 > 81.6458 > 40.69 > 10411042 1 17762618391665660670 10906281 52 18114760299368726464 11089746 13 17846774130817328008 11132069 177 18408610279017471775 11578080 2 16952234427581237598 12107183 9 17766002692602145321 12236239 1 17775563122241235423 12403814 3 17821727260737629173 12422481 6 18186793660984983540 12633257 1 17023184976185819186 12788726 201 17274828986970003841 13073987 5 18340773654969621609 13140716 1 18267304429097603680 13224815 77 18409169934577924726 13533116 47 18342734070610480651 13583140 156 18130786810761653219 13675066 3 17967819348907733851 14178342 30 18337394971016092291 14223421 5 18336824183084758110 14341114 176 18409733932972923282 14739800 52 17560787819670145450 14790565 3 18121226634652863564 15163728 17 15409511879041513865 15196674 1 18410856598336894642 15375358 24 18408325488521070475 15788980 27 17385438855896609749 15840311 113 18125169234806460945 1601671 61 18410293627420261796 16945 1 18411422786711325710 17349148 13 17967250936014478740 1813 80 16950570947617744926 19591789 44 18050846912358884082 19784866 9 18412262852655775754 200 152 18273490195985091895 20511986 3 18201422658892151793 20715895 44 18192991522432474533 21033648 29 18115567323212663244 21267235 1 18338243755206323214 21421861 104 18115301173142949682 21452121 103 18411418376006837418 21859007 373 17315340437435433933 22182313 1 17822844265165834910 23402539 116 18201431527889010860 23559900 14 18340205185493296314 26918003 58 17822009826050652257 296302 2 18202565081290372663 335352 9 18410855452287573718 34797466 226 15554168185013761009 34934 24 18412541011680662103 350125 39 18337394846962927860 3545911 37 18408603656146226894 3633792 109 18338507540103967253 3680242 22 18336264548766877562 4340502 62 18260554420262380803 474 4 18411981394753484560 5104073 3 18335991878673934795 59755656 215 18409452458207300302 633830 44 18201722911714099692 7364860 26 18340488872657518518 7495541 125 13407086911014122940 9709674 26 18408046203740888579 > 498.75 11.33 2.61 1.15 1.24 1.5 -0.28 -3.34 2.64 -1.71 0.2 0.41 -0.25 -0.25 > 1070.729 > 277 > 2 5 10 $$$$