25161443 -OEChem-05052406153D 51 53 0 0 0 0 0 0 0999 V2000 -2.4827 3.3755 -0.5918 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 0.8788 0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 0.0616 0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -2.5838 -1.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8352 -2.4995 -0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -1.3114 0.4754 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -1.8078 0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 0.1164 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 -1.1793 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 2.1091 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 2.4462 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -1.4195 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 0.6481 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 -1.9429 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -1.7651 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 1.9974 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 3.2092 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 -0.8193 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 -0.4861 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5985 -0.1155 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4658 -1.4110 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -1.0663 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 -2.7369 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6656 -2.1682 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 -3.1050 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 2.3113 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 3.5231 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 3.0743 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6503 0.8585 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 1.8084 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 2.9004 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 2.0453 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 1.6523 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1151 -2.9560 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 1.3987 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 3.5625 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 0.4942 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 0.2976 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3504 -2.0061 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 -0.0799 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -3.4507 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 -0.6644 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -2.7585 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 -4.0846 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 1.9598 -2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 4.1161 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 1.4424 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 0.2289 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6476 1.2528 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 2.4490 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0472 2.4416 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 15 2 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 16 26 1 0 0 0 0 16 35 1 0 0 0 0 17 27 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 25161443 > 1 > 1 94 110 114 92 39 76 119 98 50 106 97 70 126 83 59 87 77 132 86 56 144 143 6 29 40 72 115 52 81 131 43 42 41 146 141 91 20 116 58 129 136 14 55 34 93 90 109 134 113 32 95 96 117 142 111 16 137 100 101 48 120 89 28 123 127 45 49 125 38 53 66 133 140 84 124 51 135 121 33 145 64 122 88 35 63 102 18 138 112 3 105 71 78 60 9 37 36 13 65 22 44 47 17 68 85 82 103 54 128 21 7 11 107 31 69 67 80 2 4 139 27 74 46 15 79 10 99 26 108 8 57 130 73 25 5 23 62 30 104 61 75 118 12 19 24 > 42 1 -0.19 10 0.42 11 -0.14 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.05 23 -0.15 24 0.54 25 -0.14 26 -0.15 27 -0.15 28 0.19 29 0.28 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.41 7 -0.52 8 0.08 9 0.09 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 11 16 17 26 27 28 rings 6 12 18 19 23 24 25 rings 6 8 9 13 14 20 21 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 017FEEE300000001 > 88.1577 > 47.2 > 10006869 2 18120081793686810475 10688039 33 18186517726705891612 10864689 126 17690005535316968981 12107183 9 18412553106783516673 12166972 35 18200878503504836163 12422481 6 18413387661182027956 12788726 201 18261389984268630802 13402501 40 18410291385157163528 14117953 113 18342461400332389119 14790565 3 17471860676373689540 15297060 5 17988928817437271531 15420108 30 17190362623261999784 16087824 20 18265335006789908169 17492 89 17905890627969037667 18336668 15 18186804703361648253 18608769 82 18411979140470848912 20567600 299 18126285478576438593 21133410 38 17625825960427726169 21133410 90 17418086655092978993 21360443 126 18042399123614759692 21641784 216 18041577888077592324 23559900 14 18272364304462858667 24893992 56 17967816064239019179 338550 245 18260272940632442053 350125 39 18409168814267070484 4144715 1 18262808500292893339 469060 322 16878517712929346356 508706 21 17822558500403018623 513532 50 17843699982906772884 59755656 215 18340206293720952574 6443956 14 18337956795772471548 > 576.67 15.22 4.64 0.94 0.65 2.23 0.16 -6.3 -1.23 2.77 0.61 -0.09 0.31 0.62 > 1236.429 > 318.5 > 2 5 10 $$$$