53029070 -OEChem-03282416553D 60 63 0 0 0 0 0 0 0999 V2000 -1.7778 2.7574 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 2.4664 -1.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6654 0.0684 0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 0.9649 0.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 2.6129 0.7582 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -1.2896 0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 1.8462 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 -0.4395 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 0.6657 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 1.9024 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 1.5614 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 3.0604 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -0.3404 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 -1.4607 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 1.0065 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 2.3520 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5397 -0.2328 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -0.8243 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 -0.1101 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -2.8043 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -2.1618 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 -3.1542 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 1.0163 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3097 -1.3808 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 -1.3464 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6553 0.0938 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5426 1.1176 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6961 -1.2797 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 -0.0306 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5628 -2.3788 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 -0.9384 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9396 -2.1748 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3914 -1.1452 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 2.7205 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 1.3260 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 1.2768 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.1503 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 1.2861 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 2.3166 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 3.6707 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 3.7004 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 1.6198 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 0.5721 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 2.4814 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -0.1031 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 -3.5993 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -2.4335 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 -4.1976 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 1.9328 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8503 -2.3645 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -1.5097 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0924 1.0531 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0171 2.0938 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2335 -2.2110 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -3.3406 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5579 -0.7795 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5863 -2.9783 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2850 -1.8162 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1218 -1.6323 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4516 -0.8802 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 16 2 0 0 0 0 3 29 1 0 0 0 0 3 33 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 18 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 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 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 53029070 > 1.2 > 1 4 59 92 26 52 5 24 117 48 22 21 77 113 89 69 80 49 35 31 88 47 19 75 91 43 8 100 32 98 55 13 112 107 87 11 102 17 20 34 50 3 27 25 96 60 93 36 85 10 70 66 81 82 76 12 110 29 37 40 6 45 105 14 56 65 94 23 63 83 7 2 111 46 54 74 67 78 51 72 53 108 116 95 101 73 44 106 103 64 86 18 57 79 30 62 99 97 71 42 39 41 90 15 114 16 104 58 84 9 28 38 68 33 61 109 115 > 46 1 -0.57 11 0.57 12 0.3 13 0.3 14 0.18 15 0.14 16 0.57 17 0.09 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.48 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.63 7 0.36 8 0.12 9 0.12 > 9.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 17 23 24 27 28 29 rings 6 19 25 26 30 31 32 rings 6 8 14 18 20 21 22 rings 7 4 6 8 9 11 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032928CE00000001 > 115.6999 > 45.686 > 10050765 1 18194681703247323098 117089 54 17699580148220323646 11828532 37 18334869354675072718 12144600 37 18264210386535056099 13402501 40 18412824660807487030 13533116 47 18201434822809818128 13811026 1 18335422386905150331 14216079 64 18413108351612568002 14725015 67 18412823561031920192 15064986 96 17988654008160867287 15131766 46 15192999562356337568 15183329 4 17917441959416867321 15264996 151 18116146680763432042 15840311 113 18114744940407862701 15849732 13 18202562873640551974 15890870 6 18335706036285617942 16067689 302 18341896247383089334 16664035 1 18343863325683704664 19315958 150 18271522126296754560 19611394 137 17823992323869332379 20721686 56 18335423487276237955 21049683 271 18261112950082531381 21267235 1 18410011030919231144 21781051 124 17968392237157314419 22311459 1 18410011018250925426 23559900 14 18268985557408821688 23569917 315 18338241561180116259 24893992 56 18334013921395543443 3004659 81 18260545641792534144 335352 9 18410293631583289110 3383291 50 18410569596418191786 350125 39 18408881819624303737 4093350 32 17346601859019990534 439807 62 18409451380323359644 484989 97 18336270119366184658 6138700 20 18409729560268843920 6679774 75 18188472662623149090 > 646.57 25.3 3.42 0.8 8.01 0.52 0.03 -9.1 1.03 -3.81 0 -0.22 0.16 1.05 > 1391.336 > 351.7 > 2 5 10 $$$$