17103589 -OEChem-04232420513D 52 53 0 0 0 0 0 0 0999 V2000 2.7693 1.4636 -0.1826 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 1.9753 -2.1327 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -2.6832 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 2.1678 0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 2.7993 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 -3.2608 1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 0.9883 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -0.9954 0.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 0.0696 -0.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 0.6648 -0.8162 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -0.6770 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -1.0700 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9046 -0.0040 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 0.6747 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 -1.6139 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -2.4128 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8338 -0.1299 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 1.0582 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8952 1.1133 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 1.4515 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 0.8689 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -0.2114 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 -1.2627 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6160 -0.0197 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9458 -1.2077 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 2.3754 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5446 -4.0007 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -4.1026 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 2.3438 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4280 3.6374 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 -2.6459 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 -1.5875 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1094 -1.3687 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -0.7336 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -2.1944 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7002 0.0070 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 1.2497 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5070 -2.0898 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7310 2.5016 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 3.2467 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 2.3677 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 -4.1891 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -4.7353 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -3.3663 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 -3.8898 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -5.1012 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 2.3856 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 1.5357 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 3.2907 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9453 3.6134 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 3.3162 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1012 4.6612 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 21 2 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 16 2 0 0 0 0 7 20 2 0 0 0 0 8 22 2 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 34 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 20 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 17103589 > 1 > 2 36 52 57 40 51 58 37 53 42 44 47 39 33 62 24 66 60 54 32 30 38 13 23 28 64 25 35 19 61 48 8 14 11 56 49 45 12 26 9 29 17 27 46 43 65 63 34 20 10 59 22 50 15 16 55 6 31 41 7 18 21 3 4 1 5 > 34 1 -0.08 10 -0.49 11 -0.18 12 -0.09 13 0.1 14 -0.05 15 0.18 16 0.81 17 0.09 18 0.08 19 -0.14 2 -0.38 20 0.81 21 0.5 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 0.28 29 0.28 3 -0.43 30 0.28 34 0.37 35 0.15 36 0.15 37 0.37 38 0.15 4 -0.36 5 -0.43 6 -0.57 7 -0.57 8 -0.57 9 -0.49 > 11 > 9 1 10 donor 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 11 12 13 14 rings 6 17 18 19 23 24 25 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0104FAE500000002 > 103.3403 > 45.714 > 10165383 225 18335700603062272132 10411042 1 17832703475292659090 10595046 47 18412542111571779819 10906281 52 17749969824225175028 11578080 2 17414698059515070722 12107183 9 17620759380053208305 12236239 1 18412544297594283669 12596602 18 18343302565561885937 12788726 201 17560806498103263289 1361 2 18334857233791482242 14394314 77 18410862032336499625 14790565 3 18410858772139161068 14840074 17 18113899376973456030 15400415 2 18411980248197604995 16992610 120 18189068646024345652 16993438 75 18189904304045680531 1813 80 17095815304492399589 18365409 1 18195246852461604887 20511986 3 18410845547892470245 21033648 144 18186795890183936231 21065198 48 18342175527520234969 21197605 99 18335707182361624891 22224240 67 18335696191687318576 23559900 14 18339916121699608185 239999 70 18272092630733613598 335352 9 18409168836400757524 3411729 13 18412265012950751886 34797466 226 17918284163769610949 3633792 109 18261946376572109221 4073 2 18187931711428341947 5104073 3 18187366523406225291 5758199 1 18409729608078337372 > 579.91 17.07 4.38 1.13 4.72 3.05 -0.13 -11.97 2.14 -3.62 -0.13 0.51 -0.48 -2.11 > 1196.777 > 335.9 > 2 5 10 $$$$