60424519 -OEChem-04242419483D 51 52 0 0 0 0 0 0 0999 V2000 -2.5531 -2.0107 1.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -2.0911 0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 2.3659 -0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 0.5538 -0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 -0.0581 0.3977 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 -1.2527 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -1.4300 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0509 -0.4808 -1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 -0.5340 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 1.2959 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -0.8823 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 2.3553 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 -0.3099 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 3.7700 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -1.1282 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 -0.6879 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 0.6449 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 -1.6036 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -1.1868 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 1.0618 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 0.1460 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -2.7892 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 3.2363 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9802 1.0153 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 -2.0757 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5001 -1.0069 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1601 -2.3578 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8715 -0.7715 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 0.5764 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8793 -1.2318 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 0.3093 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 1.3712 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 1.4816 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 2.2815 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 2.1780 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9326 0.7539 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 3.8968 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 3.9980 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2503 4.4974 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -2.1985 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 1.3281 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -2.6449 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -3.3816 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5112 -2.0884 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 -3.4658 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 2.9495 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 3.3237 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 4.2332 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 1.3048 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 0.2203 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 1.8893 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 60424519 > 1 > 1 13 41 26 45 44 51 40 37 21 18 49 35 7 43 11 58 46 29 39 34 47 28 60 9 24 48 36 17 27 38 23 59 54 42 22 19 8 33 3 10 55 5 50 32 25 56 30 52 2 6 15 14 53 4 16 12 57 31 20 > 31 1 -0.57 10 0.3 11 0.62 13 -0.14 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 25 0.1 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.36 36 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.66 6 -0.19 7 -0.2 8 -0.2 9 0.4 > 10.6 > 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 16 17 18 19 20 21 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039A014700000001 > 91.0995 > 30.457 > 10595046 47 18341330015794611019 11089746 13 17677040343447253307 12107183 9 17831578669678440906 12166972 35 18201721743150367424 12236239 1 17989208139960567987 12403260 363 18410573968330291169 12645989 146 18411422769674537662 13073987 5 18412544275955780738 13533116 47 18410575132303592149 14347332 77 18342174423951081655 14790565 3 18191040095873933716 15196674 1 18338239262997397496 15484559 13 13307931105907276063 15537594 2 11312064252847183405 17844677 252 18340776944197424634 20645477 70 18341615880660941118 21421861 104 11095616549987397012 21709351 56 18339079281312137455 221357 26 18408039606702296389 23402539 116 18412824664870287115 23559900 14 18335136544294644995 29717793 49 18343021073278907055 351380 180 18408041823089926767 4015057 19 18336829805397370041 508706 21 17603303713776361965 5104073 3 18336551512743441362 6371009 1 18335695078652719433 7495541 125 17346593097408142939 9709674 26 18338246993775194867 > 465.45 16 3.4 1.06 6.48 2.86 0.13 -5.21 3.6 -0.5 0.22 0.91 -0.1 -0.78 > 947.426 > 272.8 > 2 5 10 $$$$