60158450 -OEChem-03292406423D 62 65 0 1 0 0 0 0 0999 V2000 1.3699 1.3537 0.5939 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 -2.1060 -2.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -2.1804 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 4.6182 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8839 0.1769 -1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 -1.2817 -0.5319 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -1.1315 2.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 -0.2102 0.1774 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9985 -0.2908 0.4552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6403 -0.5125 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 -1.4226 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 1.0277 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -1.2661 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 -1.9821 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 1.4697 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.7924 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 0.9998 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -2.8969 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 -1.7483 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 2.6760 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 2.9988 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -0.0318 3.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 -2.0785 3.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 3.4406 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 0.4219 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 1.3017 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 -3.5780 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7395 -2.4294 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1285 -3.3441 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2472 0.1457 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 1.0256 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 0.4474 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2844 5.0099 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7754 -0.4154 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -0.7458 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 0.3788 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5634 -1.0093 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 0.9068 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 1.4535 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 -3.1305 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -1.0513 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 2.9609 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 3.5810 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.4776 3.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 0.7137 2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 0.4794 3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -1.5445 3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 -2.8667 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -2.5305 3.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6921 0.1977 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 1.7572 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 -4.2910 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 -2.2481 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 -3.8744 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9139 -0.2994 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 1.2636 -2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 5.9679 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 4.2990 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 5.1792 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7337 -0.5624 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4270 -1.4041 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9633 0.2507 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 24 1 0 0 0 0 4 33 1 0 0 0 0 5 32 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 40 1 0 0 0 0 19 28 2 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 30 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60158450 > 1 > 1 6 8 5 3 9 4 2 7 > 47 1 -0.33 10 0.06 11 0.57 12 -0.14 13 0.57 14 0.12 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 0.3 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.28 34 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.48 7 -0.66 8 0.29 9 0.44 > 8.8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 8 9 10 11 rings 6 12 15 16 20 21 24 rings 6 14 18 19 27 28 29 rings 6 17 25 26 30 31 32 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0395F1F200000001 > 155.8064 > 40.6 > 10169797 241 16455435899597910227 10190108 129 18335434503419453395 10290309 65 17489040271032854358 105312 117 18269841921556810932 11421498 54 18262514909313401155 11445158 3 16270801332519945265 12058002 1 17605865665594206575 12107698 1 18339366391586698836 12160290 23 17987495084228885825 12788726 201 18335968836295730083 133893 2 16878764025320093250 13540713 5 17968924293711682338 13782708 43 17203051918816355534 14068700 675 18190178069301847541 14118638 360 18262804094521234332 14202776 33 18336841865238750124 14294032 229 18338525144932833473 14347332 77 18340772636672144758 14400156 188 17754742955217212707 14400156 350 17250885845749677997 14713325 29 18201167589052733912 14955137 171 17906462369941916955 15131766 46 15408066287190788816 15276724 80 18127414664413318204 15420108 30 18116994377673036821 15439362 3 17908709423563240524 15849732 13 11743578586326239939 16090146 7 16950574332316127402 17980427 26 17024589988684451168 1813 80 17983295117008382271 19311894 1 18339931420167660756 20505436 4 18042690490085490025 20587220 17 12111675147343873791 20721686 124 17325194140869702629 21033650 10 18191898719733305196 21756936 100 17895487964128132480 22182313 1 17775019954944064406 23598288 3 18268127821615254091 25147074 1 18114169801120626698 266924 1 18187072953865184963 283562 15 18262796388421028883 3388396 114 17755601664770682468 4058900 60 17837213671520096369 4409770 3 18342453743022716293 5080951 261 16271628071286222574 57527295 17 15481540863748660864 6677587 24 16524367084341562373 70251023 43 18196652015125107795 > 670.11 12.59 5.01 2.29 20.53 4.78 1.27 -1.3 -4.3 -12.51 -1.05 0.83 -0.98 -1.35 > 1439.893 > 373.1 > 2 5 10 $$$$