9852585 -OEChem-05052418173D 80 84 0 1 0 0 0 0 0999 V2000 1.5547 -1.6469 1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -2.8073 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -4.4752 -0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -4.9150 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 -3.6250 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 0.4091 1.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 -0.7216 0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -3.0119 0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5062 -1.0010 -1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -2.4474 -3.3886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 2.7115 -0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 0.0618 2.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3976 0.6094 3.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 3.8276 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 3.6060 -0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 3.1419 -2.9851 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6196 5.1649 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -2.8943 0.3509 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8063 -3.7120 0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1031 -2.9184 0.6740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9697 -1.5149 1.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1533 -2.3884 0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0418 -3.4358 0.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3635 -1.8531 -1.0798 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5607 -2.9982 -2.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6919 -0.8279 0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2886 -3.6187 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -4.0191 -1.9348 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6526 -5.2531 -2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 1.0959 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.9805 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 0.8554 1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 1.6242 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 2.5161 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 2.2864 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 1.4672 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 3.2586 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 2.8073 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 2.0548 -2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 2.2105 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 3.1045 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 3.0963 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 2.3443 -2.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 2.8649 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 3.2329 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 3.7534 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 -2.6908 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -3.9972 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 -2.8728 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -1.5556 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 -1.5540 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -3.9128 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -1.2427 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -3.4716 -1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -0.6235 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -3.7876 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -4.5832 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -3.5725 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 -5.7681 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 -4.9926 -3.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -5.9710 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -4.6727 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -3.6668 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -0.6599 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 -3.2850 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 -0.2850 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 -2.0504 -3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 3.9557 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 2.9977 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 1.6462 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 2.0881 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 2.1579 -3.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 0.1312 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 2.1406 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9415 3.5119 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 3.6982 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 2.9183 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 3.3062 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1052 3.5410 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2243 5.4667 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 62 1 0 0 0 0 5 20 1 0 0 0 0 5 63 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 21 1 0 0 0 0 7 64 1 0 0 0 0 8 22 1 0 0 0 0 8 65 1 0 0 0 0 9 24 1 0 0 0 0 9 66 1 0 0 0 0 10 25 1 0 0 0 0 10 67 1 0 0 0 0 11 31 1 0 0 0 0 11 34 1 0 0 0 0 12 32 2 0 0 0 0 13 36 1 0 0 0 0 13 73 1 0 0 0 0 14 41 1 0 0 0 0 14 45 1 0 0 0 0 15 42 1 0 0 0 0 15 76 1 0 0 0 0 16 44 1 0 0 0 0 16 77 1 0 0 0 0 17 46 1 0 0 0 0 17 80 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 68 1 0 0 0 0 38 42 1 0 0 0 0 38 69 1 0 0 0 0 39 43 2 0 0 0 0 39 70 1 0 0 0 0 40 41 2 0 0 0 0 40 71 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 72 1 0 0 0 0 45 46 1 0 0 0 0 45 74 1 0 0 0 0 45 75 1 0 0 0 0 46 78 1 0 0 0 0 46 79 1 0 0 0 0 M END > 9852585 > 1.2 > 1 83 39 65 140 101 105 81 26 60 66 115 122 44 63 43 96 136 19 95 102 31 85 124 34 57 21 88 133 73 52 78 106 93 98 97 49 69 67 36 110 30 75 46 23 113 74 111 22 13 79 70 5 117 128 45 72 54 55 62 48 141 86 137 16 116 94 100 25 107 90 135 29 139 35 15 103 112 92 38 84 76 2 64 18 41 51 109 91 80 119 6 12 132 24 99 77 40 104 59 17 4 3 121 9 71 68 56 82 89 11 129 28 53 120 108 114 87 20 118 7 8 131 123 10 42 50 138 14 32 27 61 134 125 130 127 47 33 126 58 37 > 60 1 -0.56 10 -0.68 11 -0.16 12 -0.57 13 -0.53 14 -0.36 15 -0.53 16 -0.53 17 -0.68 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.28 26 0.56 27 0.28 28 0.28 3 -0.56 30 0.09 31 0.05 32 0.47 33 0.09 34 0.08 35 0.03 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 0.08 42 0.08 43 -0.15 44 0.08 45 0.28 46 0.28 5 -0.68 6 -0.36 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.15 69 0.15 7 -0.68 70 0.15 71 0.15 72 0.15 73 0.45 76 0.45 77 0.45 8 -0.68 80 0.4 9 -0.68 > 11.4 > 29 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 acceptor 1 15 donor 1 16 donor 1 17 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 18 19 20 21 26 rings 6 11 30 31 32 33 34 rings 6 3 22 23 24 25 28 rings 6 33 34 36 37 40 41 rings 6 35 38 39 42 43 44 rings > 46 > 10 > 0 > 0 > 0 > 0 > 1 > 57 > 009656A900000001 > 145.8169 > 147.371 > 10190108 129 17976289003093610617 10190206 1 18047768271644220124 10974685 15 18125432257575260649 11285246 1 17765731490933953230 11421498 54 18121217838116151390 11445158 3 18046348522453361741 11578080 2 14418401261667377368 11621639 254 17540003952928998684 12788726 201 18269844275113914649 13111901 51 18409444825760531152 13540713 4 17242767253685117065 1361 2 17905886973077865569 14114206 34 17980483678666348991 14415361 349 18127410056187703734 14918310 93 17690054120487986819 15406563 228 18264476300311905644 15444296 7 18269267972513351759 15484559 13 17830467076455327523 15950262 2 15288139216765166854 18365409 1 18200015266517473574 19309040 13 17824290187846002941 19311894 1 17547587323680829474 20764821 26 18195225927259514719 21583282 1 17896058571533645652 23536364 44 17834968837852669158 25019877 29 17412447049010282934 4017518 198 17841988897215457374 5080951 261 18059029391693254136 563151 97 18263087780936811340 57527452 28 17484506850745257410 > 846.88 12.52 8.83 2.72 0.14 4.77 -1.35 -11.47 -5.21 5.72 -3.52 -0.32 0.43 -6.87 > 1831.012 > 458.5 > 2 5 10 $$$$