68116677 -OEChem-03292406393D 47 48 0 1 0 0 0 0 0999 V2000 -3.7660 0.3910 -1.3383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 2.8600 0.2049 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 2.2881 0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -1.1427 -2.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -1.8427 -1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 1.5831 1.9609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 3.2526 1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 -2.3866 -0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 -0.7571 0.3125 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -2.3777 2.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 0.4466 -0.9388 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7054 0.1885 -0.7614 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5848 -0.8402 -1.2891 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4446 1.5206 -0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0852 -0.6439 -1.0628 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3305 1.2040 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -0.2446 0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4936 0.8865 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 2.3375 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 1.2973 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 2.4126 -1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.4250 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 -1.9777 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -2.7673 1.4033 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7035 -4.2629 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 1.1161 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -0.2572 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2347 -1.7134 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 0.1306 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 0.1003 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 -0.4962 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 0.7482 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 3.3772 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 1.9210 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 2.7004 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -1.8427 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -1.1112 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -2.2290 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -0.4014 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 -1.6722 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 2.2324 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -2.5382 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 -4.5541 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -4.8426 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 -4.5571 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 -1.3963 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 -2.9059 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 19 2 0 0 0 0 8 23 2 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 9 31 1 0 0 0 0 10 24 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 68116677 > 0.8 > 1 3 10 7 9 12 4 2 6 8 11 5 13 > 28 1 -0.29 10 -0.99 11 0.14 12 0.3 13 0.28 14 0.28 15 0.28 16 -0.12 17 0.14 18 -0.06 19 0.71 2 -0.29 20 0.58 23 0.57 24 0.33 3 -0.43 31 0.37 39 0.4 4 -0.68 40 0.4 41 0.45 46 0.36 47 0.36 5 -0.68 6 -0.53 7 -0.57 8 -0.57 9 -0.73 > 5.2 > 12 1 10 cation 1 10 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 11 13 15 16 17 18 rings 6 3 11 12 14 16 19 rings > 25 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 040F60C500000001 > 63.7058 > 60.927 > 108634 29 18047453798317521743 10906281 52 18059581222414085600 1100329 8 17688304591271975883 11582403 64 16757957384104914304 12633257 1 18341603802716396344 12714826 92 18188507850814787723 12716301 132 18335714818411796875 13140716 1 17978218693176964481 13965767 371 17482852442338659675 14022347 108 18197509432658409412 14115302 16 18190188901557468996 14223421 5 18123465248409904872 14955137 171 15246528770358094601 15209289 33 18340208462732334085 15420108 30 17195181756397302103 16945 1 18113612348646365628 18981168 100 10663284209810944739 20028762 73 18341898511437541519 20600515 1 18335983073727408764 20691752 17 18264479594821373061 21421861 104 17464269587980688995 23184049 29 18190179172897744403 23558518 356 18340474664863654709 23559900 14 18200030613168897502 2748010 2 18059567031836683044 3380486 145 17910388717268872623 35225 105 18188777136721856922 394222 165 14668142803427784054 81228 2 18262512714726978677 8809292 202 18270684151895154844 9709674 26 18272922843183880988 9981440 41 17052973026826548945 > 473.05 6 4.28 1.94 1.09 3.33 0.38 -0.47 0.18 -3.41 -2.27 0.71 0.28 1.67 > 968.035 > 272.9 > 2 5 10 $$$$