54651081 -OEChem-05072401113D 53 56 0 1 0 0 0 0 0999 V2000 3.1487 1.0755 1.2962 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6779 -1.0736 -1.7088 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 4.0935 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 0.7023 2.5187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 2.2990 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 1.0330 0.0012 N 0 0 2 0 0 0 0 0 0 0 0 0 2.3961 -1.8008 -1.9264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 0.7839 -0.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8036 1.9005 -0.1520 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1587 -0.1549 -0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3787 0.4718 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 3.2044 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -1.0686 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -0.8495 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 1.5115 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -0.2615 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 -0.0914 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 -1.1310 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6223 1.2298 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.3916 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0406 -0.1366 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 -1.4430 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -1.2738 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3029 -1.1902 1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2197 -1.2920 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9297 -0.1766 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4654 0.0979 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 -1.1933 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0323 -2.4998 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 -2.3750 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 0.9165 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 2.0679 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -0.6405 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 3.6739 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 3.0670 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 -1.6717 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 2.5462 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 4.9240 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -2.1665 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 2.0534 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 -2.3138 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 -0.9986 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 0.7763 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 -1.5684 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5283 -1.9935 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4858 -0.2417 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0759 -2.2668 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2687 -1.2447 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4100 0.7512 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3781 -0.4389 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 0.7354 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 -3.4203 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 -3.1976 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 29 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 54651081 > 0.8 > 1 5 47 13 17 62 45 41 55 10 29 44 35 53 48 36 8 64 61 39 51 42 12 49 59 60 33 16 14 31 7 6 50 38 20 11 18 40 57 34 19 21 24 43 22 28 54 9 23 25 32 26 58 37 30 52 27 15 63 4 2 46 56 3 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 -0.15 15 -0.15 16 -0.01 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.17 21 -0.15 22 -0.15 23 0.14 26 0.14 27 -0.29 28 0.19 29 -0.15 3 -0.68 30 -0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 > 6.6 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 18 19 rings 6 16 21 22 28 29 30 rings 6 20 23 24 25 26 27 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E8C900000001 > 52.0312 > 45.692 > 10692045 39 17203613670499871919 11211813 74 9583250435744898307 11456790 92 17489315196310577587 117089 54 18050569543567191722 12166972 35 18272368689656259305 12778500 126 13973966468076276950 13150687 139 11891333111252049920 13533116 47 18336825394028600513 13673619 4 18341892957569560784 13685833 64 18408603651745842402 13782708 43 18341607097209811895 14341114 176 18412542145525687137 14347424 109 18059850679734354616 15352257 5 17967253092057056459 15419008 145 14117247096408796474 15927050 60 17907018731383176044 16728433 281 14564185388679095575 1979834 28 17846781797318062534 21049683 271 18187091675991989372 21130935 74 18342454898416950163 21150785 3 15502377833207947447 21267235 1 18411704270230465765 21781055 127 16987465095206500171 22223350 30 17772459343061979731 22950370 63 18261954042708807040 23522609 53 18118997756504975188 23559900 14 17603870044153550197 23569917 315 18059295470146431967 2838139 119 11959723842200248403 3004659 81 16370725941922144111 34797466 226 15430038742787206750 4340502 62 15410891855690233182 439807 62 17967530121473369282 465052 167 18412542081612783070 5104073 3 18341612599147509497 54039377 194 18264204713458666978 57307002 103 18118411871926787849 59682541 52 12324230659769179691 8863177 126 18114468967315809235 9962374 69 18341045328704700215 > 586.39 20.47 2.84 1.56 28.64 2.27 -0.38 -13.8 -2.46 -3.58 -0.31 -1.3 -0.37 1.48 > 1243.884 > 328.8 > 2 5 10 $$$$