25162783 -OEChem-04262401473D 54 57 0 1 0 0 0 0 0999 V2000 3.4288 2.8843 -2.1451 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 -2.9222 -0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -1.6224 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5111 1.5116 -0.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -1.9753 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -0.2240 -0.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -0.5912 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 1.7579 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 1.3508 1.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9701 0.6223 0.9241 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9202 0.3846 -1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 -0.0188 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -0.7443 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 2.3161 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 1.5906 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 1.1853 2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -1.9350 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -0.7804 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 -3.2123 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -0.9521 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 -0.1271 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 0.6541 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -0.8127 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 0.7495 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 -0.7173 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 0.0637 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8146 1.5642 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 1.7515 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 0.5073 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 -0.0279 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 0.5203 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -0.7073 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 0.0971 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 -1.1600 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -1.4440 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 2.4541 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 3.3022 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 2.5604 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 1.2062 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 2.1528 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 0.5140 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 0.2067 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -0.7230 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 -3.5168 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -4.0168 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 -3.0637 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 0.3085 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 1.1916 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 -1.4383 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 -1.2518 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9083 0.0933 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4242 2.2141 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7952 2.0194 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2937 0.5792 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 25162783 > 1 > 2 40 39 57 51 50 34 31 54 58 28 47 6 56 11 36 53 49 12 29 48 55 7 41 20 59 33 45 26 42 14 35 22 5 8 37 46 30 25 21 32 10 52 19 3 44 15 13 17 4 43 23 24 9 27 38 1 16 18 > 24 1 -0.29 17 0.57 18 0.36 19 0.3 2 -0.57 20 0.57 21 0.12 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 3 -0.57 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.55 7 0.06 8 0.29 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 21 22 23 24 25 26 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 017FF41F00000002 > 119.8106 > 58.193 > 10411042 1 17696193600187008342 10730089 43 18259989305244483205 10763959 59 18334580126886104764 11135609 99 10735890435115455372 11595378 159 16443058392154608413 11796584 16 10447667776349177777 12403259 118 18189892191751685827 12403259 327 17022900185768636898 12596602 18 16732986461573324729 12633257 1 17604697984614065394 12730499 353 18343589542302272299 12778500 126 17095235891581672672 13150687 139 8069161424803261882 13402501 40 18335416851204125421 13464513 79 11891326552757522552 13685833 64 8646766716748838453 13878862 14 18268692957891308013 13965767 371 18192125287774295624 14170010 4 18272930480358809326 14251751 18 11239731742104895189 14251764 38 18334298622087949965 14347332 77 10231764362411317023 14528608 73 17704348875508059277 15183329 4 13470692542796439729 15238133 3 18335418028130555712 15348495 7 17676212398675791145 1813 80 12107779713877339815 18222031 100 12179836229967874418 1979834 28 18410294713509086693 20157964 124 18343018857513320287 21033648 29 18334571365195012409 21033650 10 14764084336916125251 21859007 373 16806153356054604877 22149856 69 18270982197652616747 23559900 14 18115598041208959319 23845131 108 18342170098634996599 312425 54 16225764142656704841 3411729 13 17313960747758213324 397830 11 18114759204668953235 474 4 18273495676068300187 495365 180 18343580728807743831 5104073 3 17095245864838554201 513532 50 15554448488107490748 58260988 587 15285652023364529092 6669772 16 10159397796535937188 7808743 9 18050011287922392876 960060 61 12679468594316374633 > 529.95 15.74 2.83 1.63 31.05 0.87 0.18 -9.46 1.65 -2.54 -1.36 -1.11 -0.48 0.7 > 1138.206 > 295.7 > 2 5 10 $$$$