46948469 -OEChem-04252402223D 41 44 0 0 0 0 0 0 0999 V2000 0.1240 0.4186 0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -2.5138 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -0.7261 1.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 1.8659 1.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 -1.0067 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 -0.8802 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 0.3002 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 -1.9426 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -2.2809 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 1.1251 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 0.7749 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -3.2004 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -1.7608 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -3.3692 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -0.4341 1.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 0.5521 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 0.6261 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 1.3961 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 1.9193 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9061 0.1008 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 1.0965 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7445 2.8353 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4776 1.0167 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 1.7035 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3969 2.3840 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 -2.4313 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 2.1847 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -4.0751 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -4.3599 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 -1.3654 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -0.0407 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 -0.1446 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 0.1492 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 1.5412 1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 2.2834 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 -0.9612 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 0.9921 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 3.8999 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 0.6654 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 2.0875 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 3.0971 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 18 1 0 0 0 0 4 24 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 46948469 > 0.8 > 1 36 33 28 40 8 39 35 19 30 21 25 23 38 31 12 9 26 6 11 2 32 27 24 34 18 15 29 5 22 16 20 4 37 14 10 3 7 17 13 > 38 1 -0.28 10 -0.01 11 0.05 12 -0.15 13 0.54 14 -0.15 15 0.44 16 -0.14 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.73 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 6 0.14 7 -0.05 8 0.09 9 -0.15 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 5 6 7 10 rings 6 16 19 20 22 23 25 rings 6 4 11 17 18 21 24 rings 6 5 6 8 9 12 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC607500000001 > 62.9454 > 40.7 > 105312 117 18408604785749032103 10591671 39 18335142046395651191 10928967 22 11311762965545292709 12107698 1 17532379849555111209 12293681 160 17917714599587451922 12403259 118 17822858700645939588 12403259 415 18189067408514100635 12422481 6 17385723582395542900 12769317 202 18272365360818942168 12969540 114 18131070450169759372 13540713 4 18264509341876005347 13673619 4 11743834785952799803 14466204 15 18410007771276495592 14790565 3 18263933309647002412 14848178 96 18411702045564104289 14931854 50 18201709627596823205 1601671 61 18260270763289523812 167882 2 18339362937810935587 17780758 139 11169909481619403805 17980427 23 17386010619101544884 18608769 82 18339083804519582419 193927 3 9007061261779118890 21033648 144 18412270510809642319 21033648 29 17314236558290121317 21279426 13 18272100392060945918 21859007 373 18410000040979317544 22182313 1 18196117562216885254 22393880 68 17988917907540071311 23559900 14 18126284147126754930 23569914 152 17196869072948922420 2748736 6 18408317796129759140 2838139 119 18411975853902976096 3459 39 18342727551203345960 4015057 19 16630248125111995472 4058900 60 18188218619496698194 445580 182 12613025064343640543 5104073 3 18261119517593975243 5372103 7 17242427488329487709 5385378 56 18340783549857230387 53917941 68 18200868599431706798 6086070 43 17988915708996597760 7288768 16 18113336397546197843 7495541 125 10303806584117643090 7918774 8 8430322367699815104 7970288 3 9439415622385162436 9981440 41 18334296478925422803 > 492.79 14.52 3.54 1.19 1.22 2.16 0.06 -14.82 2.89 -0.54 0.39 -0.47 -0.41 1.12 > 1099.493 > 262.1 > 2 5 10 $$$$