@MOLECULE DB04408 81 87 1 SMALL USER_CHARGES @ATOM 1 O1 5.8096 -13.3564 3.0368 O.2 1 noname -0.2089 2 C1 6.2703 -12.2179 3.2872 C.2 1 noname 0.1420 3 O2 5.5271 -11.0915 3.4257 O.3 1 noname -0.1625 4 O3 7.5857 -11.9584 3.4343 O.3 1 noname -0.1672 5 C2 6.3906 -9.9633 3.3007 C.3 1 noname 0.1376 6 C3 7.7674 -10.5601 3.6632 C.3 1 noname 0.0898 7 C4 5.9717 -8.6538 4.0233 C.3 1 noname 0.1964 8 O4 6.7478 -7.4994 3.6718 O.3 1 noname -0.3353 9 C5 5.4027 -8.6130 5.2955 C.1 1 noname -0.0531 10 C6 5.4584 -7.5654 3.0446 C.3 1 noname 0.1634 11 C7 4.6442 -8.2763 6.1597 C.1 1 noname -0.0372 12 C8 4.5909 -6.6510 3.6153 C.1 1 noname -0.0613 13 C9 3.6209 -7.7552 6.7494 C.2 1 noname -0.0168 14 C10 3.8589 -6.0961 4.3855 C.1 1 noname -0.0477 15 C11 3.0113 -6.5384 6.5011 C.2 1 noname -0.0016 16 C12 2.8809 -8.4765 7.5747 C.2 1 noname -0.0186 17 C13 3.1305 -5.7710 5.3914 C.2 1 noname -0.0199 18 C14 2.0697 -6.2475 7.5951 C.3 1 noname 0.1181 19 C15 1.7141 -7.7409 7.9440 C.3 1 noname 0.1177 20 O5 0.8860 -5.4045 7.3147 O.3 1 noname -0.3397 21 O6 1.3021 -8.1479 9.2698 O.3 1 noname -0.1976 22 C16 0.4387 -4.4220 8.3239 C.3 1 noname 0.1765 23 C17 0.1355 -8.8153 9.6222 C.2 1 noname 0.1038 24 O7 -0.5048 -3.3962 7.7820 O.3 1 noname -0.3450 25 C18 -0.1650 -5.0608 9.6178 C.3 1 noname 0.0871 26 O8 -0.6149 -9.2166 8.7061 O.2 1 noname -0.2541 27 C19 -0.2004 -9.3039 10.9335 C.2 1 noname 0.0342 28 C20 -1.7486 -3.0042 8.5053 C.3 1 noname 0.0865 29 N1 0.7486 -5.9183 10.3750 N.3 1 noname -0.3102 30 C21 -1.5735 -5.5070 9.0886 C.3 1 noname 0.1027 31 C22 -0.7632 -8.4550 11.9371 C.2 1 noname 0.0522 32 C23 -0.1149 -10.6967 11.2923 C.2 1 noname 0.0132 33 C24 -2.5303 -4.2815 9.0117 C.3 1 noname 0.1076 34 C25 -1.4872 -1.9727 9.6515 C.3 1 noname -0.0359 35 C26 1.6499 -5.2397 11.3206 C.3 1 noname -0.0158 36 O9 -2.2480 -6.6709 9.5354 O.3 1 noname -0.3884 37 O10 -1.1000 -7.1733 11.7867 O.3 1 noname -0.2757 38 C27 -1.1500 -8.8501 13.2270 C.2 1 noname -0.0109 39 C28 -0.6116 -11.1694 12.5820 C.2 1 noname -0.0516 40 C29 0.3889 -11.6881 10.3994 C.2 1 noname -0.0126 41 O11 -3.3364 -4.1493 10.1882 O.3 1 noname -0.3875 42 C30 -1.0734 -10.2109 13.5324 C.2 1 noname -0.0179 43 C31 -0.6871 -12.5852 12.8846 C.2 1 noname -0.0366 44 C32 0.3126 -13.0678 10.7117 C.2 1 noname 0.0040 45 C33 -0.2314 -13.5138 11.9279 C.2 1 noname -0.0321 46 C34 -1.2254 -13.2495 14.1028 C.3 1 noname 0.0034 47 O12 0.7306 -14.0093 9.8387 O.3 1 noname -0.2768 48 C35 2.1048 -14.2870 10.0641 C.3 1 noname 0.0423 49 H1 6.3102 -9.6104 2.2725 H 1 noname 0.0678 50 H2 7.9438 -10.4336 4.7314 H 1 noname 0.0603 51 H3 8.5095 -10.2144 2.9436 H 1 noname 0.0603 52 H4 5.0286 -7.5159 2.0441 H 1 noname 0.0788 53 H5 3.1744 -9.4783 7.8884 H 1 noname 0.0617 54 H6 2.6016 -4.8222 5.3013 H 1 noname 0.0724 55 H7 2.4996 -5.5703 8.3331 H 1 noname 0.0688 56 H8 0.7927 -8.0321 7.4396 H 1 noname 0.0687 57 H9 1.3776 -3.9137 8.5434 H 1 noname 0.0940 58 H10 -0.2591 -4.4860 10.5391 H 1 noname 0.0546 59 H11 -2.3373 -2.4851 7.7490 H 1 noname 0.0629 60 H12 0.7566 -6.9208 10.2522 H 1 noname 0.1224 61 H13 -1.3434 -6.0311 8.1610 H 1 noname 0.0647 62 H14 -3.3710 -4.4475 8.3381 H 1 noname 0.0655 63 H15 -1.2758 -2.5056 10.5786 H 1 noname 0.0258 64 H16 -0.6341 -1.3469 9.3895 H 1 noname 0.0258 65 H17 -2.3696 -1.3469 9.7852 H 1 noname 0.0258 66 H18 1.3450 -5.4693 12.3416 H 1 noname 0.0391 67 H19 2.6714 -5.5847 11.1602 H 1 noname 0.0391 68 H20 1.6007 -4.1627 11.1602 H 1 noname 0.0391 69 H21 -2.2573 -6.6868 10.4952 H 1 noname 0.2106 70 H22 -1.2068 -6.7671 12.6500 H 1 noname 0.2182 71 H23 -1.4971 -8.1265 13.9647 H 1 noname 0.0650 72 H24 0.8429 -11.3842 9.4563 H 1 noname 0.0656 73 H25 -3.5638 -5.0210 10.5200 H 1 noname 0.2106 74 H26 -1.3792 -10.5302 14.5288 H 1 noname 0.0630 75 H27 -0.3001 -14.5827 12.1298 H 1 noname 0.0653 76 H28 -1.1714 -14.3313 13.9806 H 1 noname 0.0280 77 H29 -0.6355 -12.9519 14.9697 H 1 noname 0.0280 78 H30 -2.2636 -12.9519 14.2501 H 1 noname 0.0280 79 H31 2.2965 -14.3257 11.1364 H 1 noname 0.0535 80 H32 2.3601 -15.2465 9.6144 H 1 noname 0.0535 81 H33 2.7126 -13.5018 9.6144 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 6 1 8 7 8 1 9 7 9 1 10 7 10 1 11 10 8 1 12 9 11 3 13 10 12 1 14 11 13 1 15 12 14 3 16 13 15 1 17 13 16 2 18 14 17 1 19 15 18 1 20 15 17 2 21 16 19 1 22 18 20 1 23 18 19 1 24 19 21 1 25 22 20 1 26 21 23 1 27 22 24 1 28 22 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 1 33 25 30 1 34 27 31 2 35 27 32 1 36 28 33 1 37 28 34 1 38 29 35 1 39 30 36 1 40 30 33 1 41 31 37 1 42 31 38 1 43 32 39 1 44 32 40 2 45 33 41 1 46 38 42 2 47 39 43 2 48 39 42 1 49 40 44 1 50 43 45 1 51 43 46 1 52 44 47 1 53 44 45 2 54 47 48 1 55 5 49 1 56 6 50 1 57 6 51 1 58 10 52 1 59 16 53 1 60 17 54 1 61 18 55 1 62 19 56 1 63 22 57 1 64 25 58 1 65 28 59 1 66 29 60 1 67 30 61 1 68 33 62 1 69 34 63 1 70 34 64 1 71 34 65 1 72 35 66 1 73 35 67 1 74 35 68 1 75 36 69 1 76 37 70 1 77 38 71 1 78 40 72 1 79 41 73 1 80 42 74 1 81 45 75 1 82 46 76 1 83 46 77 1 84 46 78 1 85 48 79 1 86 48 80 1 87 48 81 1 @SUBSTRUCTURE 1 noname 1