46942472 -OEChem-05082402343D 49 51 0 0 0 0 0 0 0999 V2000 -5.4411 3.9811 -0.7398 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 -1.8992 -0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9777 2.7664 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 0.6185 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5003 -1.6994 0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -2.4191 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -0.1210 -0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -2.2244 -0.5375 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -1.8718 -0.4802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.5625 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 0.2055 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -1.1896 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 0.0670 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 -0.0830 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -1.3034 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 1.3364 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 -1.0174 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -0.8324 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 1.5214 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 0.4370 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 -0.3828 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 1.5549 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6265 0.3782 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 2.3161 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 1.7278 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 -3.1620 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 3.5900 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 0.4734 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7431 -2.2058 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 0.9257 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 0.7342 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 2.1859 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -1.9953 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -3.1936 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3896 2.0288 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5720 -0.0061 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5313 2.3098 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 -3.4947 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -3.1622 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -3.8928 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 3.1211 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3288 3.7814 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 4.5442 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8936 1.2095 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1426 -0.5387 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3712 0.6460 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5893 -3.2647 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5231 -2.1622 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0451 -1.7185 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 21 1 0 0 0 0 5 29 1 0 0 0 0 6 15 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 30 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 46942472 > 1 > 4 25 15 11 16 18 22 10 8 6 12 17 14 3 19 23 1 13 20 9 21 2 7 24 5 > 37 1 -0.18 10 0.23 11 0.05 12 -0.24 13 0.12 14 -0.15 15 0.71 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.27 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.36 6 -0.57 7 -0.55 8 0.3 9 -0.71 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 8 9 10 12 14 rings 6 11 21 22 23 24 25 rings 6 13 16 17 18 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CC490800000004 > 118.4541 > 55.842 > 10 15 18334859471395441187 100830 39 18410292480521971793 10411042 1 17908989804078405262 10554248 39 17274825714078005142 10835480 77 18339357458039009061 11991303 11 17417806275396161223 12107183 9 18338226051899911554 12596602 18 18186518830370101169 12758862 56 18265891364158512722 13073987 5 18335137574807571691 13167372 99 18409445903908046632 13785724 45 17908706125255950718 13911987 19 17489867112666646117 14933364 13 18410295813009865859 15183329 4 18273212001851698796 15419008 145 18187914046528929992 16991971 28 10953999457558933824 17844677 252 18409738356567594455 18608769 82 18341050822157684723 19611394 137 18043542805629816915 20281389 69 18409449155076678045 20511986 3 17703213093013753030 21033648 29 18270951427393591001 21279426 13 18269557147891540886 21315764 268 18408882910620051733 21859007 373 18264202504837246180 23559900 14 18201997729781709818 2747138 104 17969236675890278883 2838139 119 18342448266238242053 3383291 50 17241620575496370219 397830 11 18337118942474988723 4073 2 18187651344616802410 4098825 35 18410293631272013912 4144715 1 18261684735079112075 504843 32 17131545145691354327 5104073 3 18260827064438392427 5364581 5 18334864961065622649 9995097 60 18413108333763188855 9996256 80 18342738550694309367 > 554.39 22.4 3.81 0.87 0.16 2.23 0.16 7.05 4.84 -0.43 -0.75 0.08 -0.05 2.2 > 1189.636 > 310.1 > 2 5 10 $$$$