25162768 -OEChem-04252422323D 54 56 0 0 0 0 0 0 0999 V2000 -4.4014 3.2959 -0.1753 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5723 -0.9719 2.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9829 -2.3673 -1.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 2.1365 -0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 0.7104 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 4.0896 -0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -2.6467 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 0.8729 -0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 2.6292 -0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 -0.4801 -0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1378 -4.9972 0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 -0.4429 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 0.8124 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -1.2971 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4545 -0.8022 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1403 -2.0155 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0969 -2.5106 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9615 -2.8697 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 2.0232 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 2.1324 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 1.9933 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3673 0.3444 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 2.5540 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 0.6082 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 1.7295 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -0.2163 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 2.8630 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 1.9270 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9204 2.8714 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1351 -0.2475 3.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 -1.8830 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6505 -3.6227 -1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9768 -2.3810 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0646 -3.8420 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6009 -0.1497 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 -3.1811 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 -3.8262 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6104 2.2271 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 3.6435 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 3.6306 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 0.1317 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5077 2.1800 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 -1.2777 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 3.5310 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 3.4505 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3862 0.0060 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 -0.0289 3.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8979 -0.8494 3.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 0.6987 2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2788 -3.7404 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3182 -3.6425 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9410 -4.4571 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4612 -2.0426 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -1.9186 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 31 2 0 0 0 0 8 13 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 9 28 1 0 0 0 0 9 39 1 0 0 0 0 10 22 1 0 0 0 0 10 31 1 0 0 0 0 10 46 1 0 0 0 0 11 34 3 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 25162768 > 1.2 > 2 20 32 19 5 14 21 10 42 39 41 38 33 15 18 25 40 9 6 13 26 29 27 37 35 11 23 12 22 4 17 43 34 28 16 7 44 30 8 1 36 31 3 24 > 44 1 -0.08 10 -0.55 11 -0.56 12 0.05 13 0.17 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.11 2 -0.36 20 0.44 21 0.09 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.34 28 0.57 29 0.63 3 -0.36 30 0.28 31 0.57 32 0.28 33 0.26 34 0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 46 0.37 5 -0.57 6 -0.57 7 -0.57 8 -0.57 9 -0.49 > 12 > 11 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 8 13 19 20 rings 6 12 14 15 16 17 18 rings 6 21 22 23 24 25 26 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 017FF41000000002 > 105.4442 > 55.825 > 10 15 12031527509672383885 10669705 251 18129947759469268054 11463208 1 18116444806680308874 11672396 167 18411412899665091895 117089 54 18335426772256377946 12120059 9 18261938688443668088 12895837 130 11602810321057948473 13165053 103 18271236132644585935 1361 4 18407761447931331664 13782708 43 18410296938381793200 13974486 7 18191576468775735034 14931854 50 17604416523149997841 15152005 304 18339372847118509366 15347591 1 18410573985500962132 16067689 68 17845385361768713114 16994733 274 10879985848971086596 19301676 85 18263361563669526963 19841028 212 18336827482337170440 20165401 70 18412823590996627198 2026 5 18410854365117872799 20721686 56 18335984259412649859 20982279 24 17895206545292030395 21130935 74 18413388731399875744 212700 22 18334287712501688114 21585483 132 18334845117715581922 22002106 203 18411127040418679258 23559900 14 17681546272023564765 23569943 247 18412546474699565667 25025965 108 18201988959274356511 3504750 166 18412267208038424777 4046055 25 18186240615132384388 406291 66 18413388735324960702 437795 150 17386019367987181643 5718773 13 18409729552211990652 5937810 71 8214140776354769711 6289498 60 11023830539938711526 9555976 147 17988376883590914585 > 648.41 33.76 5.82 1.38 34.15 2.92 -0.97 45.48 4.55 6.15 1.03 -4.66 0.99 -2.36 > 1373.216 > 362.3 > 2 5 10 $$$$