10994704 -OEChem-03192400023D 64 68 0 1 0 0 0 0 0999 V2000 -1.9467 0.1152 1.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -2.0508 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0890 -0.8335 -0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -2.8705 -1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 -0.0622 -2.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -0.1595 -0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -1.7767 3.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 4.5150 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 5.5780 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 0.0831 -0.4485 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 1.4303 1.1733 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6665 -0.2016 -0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1714 1.1972 -0.6794 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8006 -0.7211 0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7863 2.0502 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -0.7846 0.0805 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3531 0.6059 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 1.6844 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 -0.2510 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -1.6137 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 0.8420 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 2.9767 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 -2.5650 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 2.1315 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 3.1978 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2196 -1.2364 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 4.5396 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -0.3716 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -2.3159 4.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 -1.8162 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -2.7278 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -2.2304 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0319 5.7796 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 -4.0708 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 -3.5735 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 -4.4936 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -0.6870 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3436 1.7483 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 3.0724 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 2.1227 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -1.2470 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -1.8295 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -1.1312 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 3.8053 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -2.8222 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 -3.5277 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 2.2948 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -3.3967 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9562 -1.6824 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6710 -0.3676 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9210 -1.9854 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -0.1003 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 0.2655 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -1.6753 5.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -3.3246 4.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 -2.3332 3.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 -2.4098 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 -1.5228 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 5.5946 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 6.3140 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 6.3737 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -4.7874 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 -3.9032 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0466 -5.5394 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 48 1 0 0 0 0 5 19 2 0 0 0 0 6 21 1 0 0 0 0 6 28 1 0 0 0 0 7 23 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 33 1 0 0 0 0 9 27 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 35 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 10994704 > 1.2 > 1 9 17 8 14 11 13 16 15 20 12 3 10 7 4 5 19 6 18 2 > 46 1 -0.26 10 -0.36 11 -0.49 12 -0.05 13 -0.05 14 0.65 15 0.46 16 0.14 17 -0.14 18 0.1 19 0.78 2 -0.56 20 0.28 21 0.08 22 -0.15 23 0.56 24 -0.15 25 0.09 26 0.28 27 0.63 28 0.42 29 0.28 3 -0.43 30 -0.14 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 0.1 38 0.1 4 -0.68 44 0.15 47 0.15 48 0.4 5 -0.57 57 0.15 58 0.15 6 -0.36 62 0.15 63 0.15 64 0.15 7 -0.56 8 -0.43 9 -0.57 > 11.8 > 11 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 6 1 11 14 16 17 18 rings 6 17 18 21 22 24 25 rings 6 30 31 32 34 35 36 rings 7 1 10 11 12 13 14 15 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 00A7C41000000001 > 153.9681 > 56.484 > 10290309 65 17905619048533069176 10411042 1 18268709416074234246 11135926 11 18263664981807700204 11607047 403 16050071101111868943 11763715 3 18123486990178013948 12160290 23 17263038786842383356 12166972 35 18131067108564247559 12788726 201 17830745253356182058 13540713 4 17970636396593406275 13540713 5 17988657297979280249 13782708 43 18186800297327160519 14068700 675 17988638541344843119 14394314 77 18196375814806326672 14784336 7 18116986698187219722 14955137 171 18193576470765216433 15219462 58 18048066178680456161 15420108 30 17048527306421182145 15439362 3 18338227262959636037 15927050 60 17982447397364081294 17349148 13 18129946663197546246 19311894 1 17980195288613508541 19315092 285 17417519234041756698 20775438 99 18122884676675926727 21133410 32 16374431322220899826 23536364 44 18047738313777436189 23559900 14 18409726296157093578 244849 19 18042414693329760163 255183 313 17336762114857856528 3383291 50 18335704884053280219 4015057 19 18408612439422964354 508706 21 17336189261057594566 6004065 56 18409439294022060330 613672 6 18336264557626292042 6669772 16 18190731132504316603 6700243 42 17269501759371980332 70251023 43 18411696587067145209 9981440 41 17761480787687346760 > 678.08 11.29 7.24 2.11 7.72 11.42 -2.25 -11.25 7.67 -12.48 -0.78 1.92 -2.55 0.96 > 1469.59 > 367.7 > 2 5 10 $$$$