134019 -OEChem-03282405173D 43 45 0 0 0 0 0 0 0999 V2000 2.6554 1.3100 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 1.2316 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -1.2971 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -1.3830 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 4.8980 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 -3.4910 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 -3.6656 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.0368 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 -0.0588 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -1.2392 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -1.2824 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 1.2486 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 1.2034 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 2.5081 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 2.4805 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -2.4566 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -2.4781 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 -2.5287 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4712 -2.6359 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 3.7336 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 3.6929 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 -2.2436 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -2.3960 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 4.8865 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 -3.4197 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -3.4561 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -0.4233 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 -0.5250 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -3.1095 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 -3.1302 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -3.2105 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 -3.2270 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 3.8083 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 3.7470 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 -1.6644 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 -1.6448 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 -1.8202 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 -1.8110 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 5.8653 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8019 -3.2833 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -4.0216 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4296 -4.2108 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 -4.2184 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 5 24 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 23 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 134019 > 0.8 > 1 2 6 7 5 4 8 9 3 > 35 1 -0.57 10 0.1 11 0.1 12 0.4 13 0.4 14 0.09 15 0.09 16 -0.15 17 -0.15 18 0.37 19 0.37 2 -0.57 20 -0.15 21 0.16 22 0.27 23 0.27 24 0.16 25 0.15 26 0.15 27 0.4 28 0.4 3 -0.87 33 0.15 34 0.15 39 0.15 4 -0.87 40 0.36 41 0.36 42 0.36 43 0.36 5 -0.62 6 -0.99 7 -0.99 8 0.09 9 0.09 > 6 > 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 6 5 14 15 20 21 24 rings 6 8 9 10 11 16 17 rings 6 8 9 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 00020B8300000001 > 82.258 > 71.09 > 10319926 262 17907554962931553810 10411042 1 18410575088964171942 10493431 412 17475235700350125704 10967382 1 17978511171648663169 1100329 8 18337956680103747201 12107183 9 18341908381266782219 12788726 201 18263384528833083566 13140716 1 18411419470943786698 13590594 115 18409739439221288883 13785724 45 18340779207856634407 138480 1 14951810141356494306 13955234 65 18050010196853253667 14508225 48 18340754979977337911 14790565 3 17473541348810621008 15042514 8 18267024951159463706 15927050 60 17476082796728797590 16087824 20 18122344576554992829 16945 1 18122059801861295628 20101258 96 18338244768818598954 21049683 271 18044385043683207630 21478907 32 18410575076078691923 2334 1 18410575123317817077 23559900 14 18337664343287107515 2748010 2 18412254038939830900 283562 15 17621029859666474313 3091708 16 9208707291987557154 4409770 3 18046907074454807549 474 4 17619632818863878315 5385378 56 17906740550746841987 6700243 42 17771377238957773758 77188 2 18410856594052437999 7808743 9 17977383829429283938 9709674 26 15455095126921138201 9981440 41 17255965567894238360 > 457.27 7.92 7.3 0.59 1.78 7.58 0 -15.58 0 -1.45 0 0 0.01 -0.03 > 995.329 > 246.6 > 2 5 10 $$$$