54664543 -OEChem-04252408373D 65 69 0 1 0 0 0 0 0999 V2000 4.0321 3.3317 -2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 -2.5645 -1.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -0.0686 1.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 2.0454 -0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 -0.0785 2.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -0.4195 -0.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 1.0050 -0.8999 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 1.5566 2.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 1.7069 -1.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6011 0.1823 -1.6400 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9665 1.9048 -0.5682 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0951 0.5951 0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4128 2.1266 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 -0.0970 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 2.1211 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -1.7797 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -2.2686 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 0.6585 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 -2.4346 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -3.7763 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 -3.6512 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 -1.1989 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 1.0575 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 -0.2051 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 -1.2487 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 1.7192 3.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 2.3994 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 -0.3076 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 -0.1425 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 -0.5698 -1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -0.2396 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3320 -0.6671 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7837 -0.5017 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7197 -0.1907 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 2.2226 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.1318 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 2.8028 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 0.3010 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 2.3228 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 3.0214 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 1.3052 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 2.2021 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -1.7085 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -2.6880 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8212 -1.6093 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -4.0711 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 -4.4353 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 -3.4004 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -4.4985 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -2.0682 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -2.1841 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 3.4488 -2.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 1.4336 4.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 1.0909 3.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 2.7671 3.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 3.4100 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 2.0248 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 2.4515 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 0.0572 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 -0.6959 -2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 -0.8700 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8541 -0.5896 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8925 -0.0352 3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0859 -1.1946 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2739 0.5914 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 52 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 23 2 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 22 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 51 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 54664543 > 1 > 1 6 12 14 17 18 9 20 10 7 15 8 13 4 11 19 5 2 16 3 > 36 1 -0.68 10 0.44 12 0.36 13 0.3 14 -0.03 15 0.28 16 0.58 17 0.05 18 0.57 2 -0.57 22 -0.15 23 0.62 24 -0.01 25 -0.15 26 0.3 27 0.3 28 0.03 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.28 4 -0.57 5 -0.36 50 0.15 51 0.15 52 0.4 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.47 8 -0.66 > 8.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 17 19 20 21 rings 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 28 29 30 31 32 33 rings 6 7 14 22 23 24 25 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 03421D5F00000001 > 117.2555 > 56.38 > 11135609 12 18113609080492478538 11399939 17 16915916609175355502 117089 54 17827923914582872858 11796584 16 16950278516812392907 12403259 118 15913318101198070935 12422481 6 17986680281782893501 12633257 1 17417799639165129527 12661589 4 16081094792019622411 13009979 54 18198625432839883540 13150687 139 11603120314649679386 13383661 66 16228338034704562283 13533116 47 18409164415856315775 13955234 65 18334295400946354340 14739800 52 16772369911201399363 14849402 71 17845924230273074256 14950920 106 17989478624606559307 14955137 171 17703221816097833758 15238133 3 16056874736702748994 15475509 84 17916583120618649672 19319366 153 18264775544043561212 21421861 104 18412549794799125238 22393880 68 16225767393957373331 23559900 14 18114170887726234047 239999 70 17095525123432545076 3411729 13 16772659095971882664 3552219 110 18200313196759217746 392239 28 17774999056076332627 4340502 62 17023469779736252469 5104073 3 18340494365978725489 513532 50 14405189452073996958 58260988 587 17968958499279308492 6823239 73 17676483917380382450 70251023 43 17822572699064031452 86090 222 17313678057263865347 > 655.41 15.48 3.44 2.77 30.37 1.55 2.24 5.49 7.23 -8.66 0.37 -0.25 -1.48 -1.12 > 1423.258 > 361 > 2 5 10 $$$$