59026362 -OEChem-04232416283D 55 58 0 0 0 0 0 0 0999 V2000 4.8040 -0.9527 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -1.4610 -1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4952 0.3288 -0.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -2.2134 1.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -3.7509 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 0.9552 0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -0.2370 1.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 3.5015 1.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 3.8769 1.3915 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 1.2367 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 1.7708 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 0.1307 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 1.3844 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 0.1101 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6264 2.2933 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -0.7356 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 2.3460 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 0.1240 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -0.2362 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 3.0219 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 1.2129 -1.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 1.9119 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 0.6594 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 2.3108 -1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1130 -0.6877 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 -2.5225 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6293 -1.9191 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3132 -3.8290 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2490 -0.3114 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 -3.3750 2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 -4.9440 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -1.7101 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 3.2000 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -0.5516 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 3.3906 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2007 1.2230 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 2.6036 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 3.1524 -2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7698 -0.4391 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 0.1560 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -2.5716 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 -2.3820 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6468 -1.7408 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -2.7732 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -4.6597 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -3.9987 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2398 -0.5471 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3662 0.3564 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 -1.2428 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 -3.5506 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1976 -3.2308 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 -4.2479 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 -5.1177 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 -5.7991 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9197 -4.8298 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 32 1 0 0 0 0 17 24 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 24 38 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 59026362 > 1 > 2 10 16 4 6 19 8 15 23 24 12 9 25 13 11 22 20 14 5 7 21 3 18 17 1 > 36 1 -0.36 10 -0.15 11 -0.02 14 0.08 15 0.31 16 0.14 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.56 5 -0.56 6 0.59 7 -0.71 8 -0.31 9 -0.31 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 6 7 10 12 16 rings 6 10 12 14 17 21 24 rings 6 13 15 18 19 22 23 rings 6 8 9 11 13 15 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0384ABBA00000002 > 129.5296 > 50.885 > 10622 236 18334287678590433294 12166972 35 18260549987898920244 12236239 1 18335144142044708300 12553582 1 18272645771187159877 12788726 201 18271810064882377081 13782708 43 15141834750809895304 14251757 5 18412830196598364533 15001296 14 18408601470561936462 15250474 111 18408887300677819766 15320294 125 18263922142241428942 15420108 30 17544475254881662016 15439362 3 17185594616557908845 17349148 13 18262245404906189008 17909252 39 18126856112526993770 19319366 153 18259702320109984291 23559900 14 18272081751149007265 3004659 81 18408322176938066900 3383291 50 18272089383981105999 3882209 13 17052692660104498398 439807 62 18263084482312276975 5085150 59 18128807543518016479 5104073 3 18059016197473930873 6058803 2 18335720342273132868 70251023 43 17906459080054464579 > 588.69 15.08 5.36 1.45 10.25 4.52 -0.07 15.09 -0.58 -5.01 -1.59 1.9 -0.17 -4.15 > 1275.485 > 324.8 > 2 5 10 $$$$