56444046 -OEChem-04182413013D 48 51 0 1 0 0 0 0 0999 V2000 -7.2002 1.1075 -0.0042 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -2.3983 -1.7715 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 3.0422 -1.9649 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 3.5774 -0.0564 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8861 2.1797 0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5701 0.6759 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.4822 1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 1.4548 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 -0.2423 0.3510 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0189 -1.0626 -0.3325 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -0.7577 0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4481 -1.4884 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 -2.2571 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 -1.1934 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8162 -0.0465 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -1.2705 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 1.0351 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 -0.1726 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 0.9698 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5266 1.5486 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.2209 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -1.2920 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -1.2532 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 -0.8482 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -2.1542 -1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 0.4901 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 -1.8134 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4929 0.8634 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 -1.4402 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3409 -0.1017 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 2.5864 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2641 -2.0827 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6928 -1.2540 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -2.6968 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1529 -3.0425 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -2.1963 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 1.9182 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 1.8207 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0727 2.4313 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 1.8081 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6802 0.7452 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 -1.5677 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -2.6681 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -2.8619 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8274 1.8959 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 -2.1911 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3033 0.1893 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 2.3857 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 7 21 2 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 42 1 0 0 0 0 11 22 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 56444046 > 1 > 2 50 70 30 75 66 93 46 31 15 64 54 7 92 96 22 78 59 37 80 74 61 68 35 29 44 10 90 56 21 85 39 89 71 20 65 60 63 27 26 88 17 83 87 19 53 11 28 72 62 1 12 69 38 82 94 81 5 77 79 49 97 14 42 45 95 76 36 25 18 32 86 16 40 4 51 58 84 13 57 55 8 48 24 67 91 34 41 3 52 33 6 43 9 47 73 23 > 40 1 1.33 10 -0.49 11 -0.57 12 0.36 13 0.14 14 -0.14 15 0.2 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.08 20 0.11 21 0.54 22 0.44 23 0.17 24 0.05 25 -0.11 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.96 36 0.15 37 0.15 38 0.15 4 -0.34 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.36 9 -0.69 > 7.6 > 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 11 22 23 25 rings 5 9 12 13 14 15 rings 6 14 15 16 17 18 19 rings 6 24 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035D448E00000002 > 96.8676 > 45.775 > 10162869 55 18341602737438081559 10319926 262 11242245303665146871 10835480 77 18201436944217258727 10906281 52 17560257842618666907 11135609 127 18341044211528159416 11315181 36 17060336319644475419 11646440 116 15430036547737009254 11719270 70 17988640775060731246 11724838 91 18343016723131027234 12107698 1 18114177524083884072 12166972 35 18343304748148720416 125118 31 18408325471130594421 13533116 47 17676764272025153210 13782708 43 9223236226142269521 13914758 101 17822005376517099187 14117953 113 18343306951229612012 15131766 46 17972882733467615572 15183329 4 18343310270606835353 15419008 47 16732976522992310620 1577012 14 18336831986787283284 16989713 51 16987424503708808319 20157964 124 18341333310361769426 20511986 3 18411971464504811655 21150785 3 15123502606092076923 21792938 703 14261062246643035605 21859007 373 17531800247638807405 22149856 69 17417269692036368835 23559900 14 18060410336064811051 249057 25 18342747295025977104 3004659 81 18342462526183675394 328310 630 18341903991551742289 397830 11 17169002246815945312 4073 2 18409172129512773195 4325135 7 18273214192348557102 44555599 121 18409173190474962801 504579 68 18202293489033384732 68570916 9 18336546139586996071 99344 41 18412823564636447218 999808 66 10159689240532648885 > 592.7 24.81 2.86 1.34 13.58 1.41 0.41 7.24 -2.18 -2.72 1.33 -0.97 0.22 -1.28 > 1270.29 > 331.9 > 2 5 10 $$$$