@MOLECULE 112500523 115 115 1 SMALL USER_CHARGES @ATOM 1 O1 1.9678 -5.5463 0.8340 O.3 1 noname 0.0000 2 O2 0.5853 -5.7290 -1.5758 O.3 1 noname 0.0000 3 O3 -2.2701 -5.4916 -3.7055 O.3 1 noname 0.0000 4 O4 1.7846 -6.2715 3.0919 O.3 1 noname 0.0000 5 O5 3.7369 -8.3769 -0.8485 O.3 1 noname 0.0000 6 O6 4.3017 -8.5628 2.2137 O.3 1 noname 0.0000 7 O7 4.9166 -5.1279 1.5898 O.3 1 noname 0.0000 8 N1 -0.7779 -2.9110 -4.5060 N.3 1 noname 0.0000 9 C1 0.2582 -2.2442 -5.3653 C.3 1 noname 0.0000 10 C2 -0.1587 -4.1575 -3.8956 C.3 1 noname 0.0000 11 C3 -0.3033 -0.9436 -6.0356 C.3 1 noname 0.0000 12 C4 -1.1652 -4.9486 -2.9911 C.3 1 noname 0.0000 13 C5 -1.2122 -1.9760 -3.3742 C.3 1 noname 0.0000 14 C6 -1.9621 -3.2798 -5.4170 C.3 1 noname 0.0000 15 C7 2.4023 -6.4662 -0.1844 C.3 1 noname 0.0000 16 C8 3.1305 -7.7462 0.2903 C.3 1 noname 0.0000 17 C9 4.2352 -7.4377 1.3409 C.3 1 noname 0.0000 18 C10 4.0811 -6.1367 2.2396 C.3 1 noname 0.0000 19 C11 0.7021 -0.2858 -6.8973 C.3 1 noname 0.0000 20 C12 2.6072 -5.5478 2.1458 C.3 1 noname 0.0000 21 C13 -0.5307 -6.1634 -2.3671 C.3 1 noname 0.0000 22 C14 1.1725 -6.8852 -1.0188 C.3 1 noname 0.0000 23 C15 0.0190 0.9581 -7.4935 C.3 1 noname 0.0000 24 C16 1.0476 1.6491 -8.3774 C.3 1 noname 0.0000 25 C17 0.4103 2.9013 -8.9941 C.3 1 noname 0.0000 26 C18 0.5069 -5.6410 3.2831 C.3 1 noname 0.0000 27 C19 1.4313 3.6190 -9.8916 C.3 1 noname 0.0000 28 C20 -0.3192 -6.3960 4.3100 C.3 1 noname 0.0000 29 C21 0.8125 4.8689 -10.5139 C.3 1 noname 0.0000 30 C22 -1.6567 -5.6668 4.4086 C.3 1 noname 0.0000 31 C23 -2.5071 -6.4135 5.4296 C.3 1 noname 0.0000 32 C24 -3.8611 -5.7198 5.5630 C.3 1 noname 0.0000 33 C25 1.8574 5.5426 -11.3903 C.3 1 noname 0.0000 34 C26 -4.7156 -6.4682 6.5875 C.3 1 noname 0.0000 35 C27 -6.0727 -5.7744 6.7225 C.3 1 noname 0.0000 36 C28 1.2153 6.7862 -11.9991 C.3 1 noname 0.0000 37 C29 -6.9279 -6.5226 7.7472 C.3 1 noname 0.0000 38 C30 -8.2848 -5.8286 7.8820 C.3 1 noname 0.0000 39 C31 2.2435 7.4848 -12.8863 C.3 1 noname 0.0000 40 C32 -9.1412 -6.5762 8.9067 C.3 1 noname 0.0000 41 C33 -10.4988 -5.8831 9.0426 C.3 1 noname 0.0000 42 C34 1.6157 8.7346 -13.5050 C.3 1 noname 0.0000 43 C35 -11.3543 -6.6312 10.0673 C.3 1 noname 0.0000 44 H1 0.6063 -2.9315 -6.1526 H 1 noname 0.0000 45 H2 1.1520 -1.9721 -4.7619 H 1 noname 0.0000 46 H3 0.1996 -4.8405 -4.6843 H 1 noname 0.0000 47 H4 0.7405 -3.8792 -3.3019 H 1 noname 0.0000 48 H5 -1.1247 -1.1303 -6.7126 H 1 noname 0.0000 49 H6 -0.6129 -0.2084 -5.2995 H 1 noname 0.0000 50 H7 -1.5014 -4.3696 -2.1279 H 1 noname 0.0000 51 H8 -2.0028 -2.3597 -2.7555 H 1 noname 0.0000 52 H9 -1.7473 -1.1049 -3.7098 H 1 noname 0.0000 53 H10 -0.3335 -1.6835 -2.7548 H 1 noname 0.0000 54 H11 -2.8580 -3.5592 -4.8600 H 1 noname 0.0000 55 H12 -2.4591 -2.4331 -5.8571 H 1 noname 0.0000 56 H13 -1.6579 -4.0357 -6.1732 H 1 noname 0.0000 57 H14 3.0751 -5.8958 -0.8311 H 1 noname 0.0000 58 H15 2.3944 -8.4569 0.6949 H 1 noname 0.0000 59 H16 5.1920 -7.3981 0.8169 H 1 noname 0.0000 60 H17 4.4239 -6.3289 3.3850 H 1 noname 0.0000 61 H18 0.9837 -1.0071 -7.6712 H 1 noname 0.0000 62 H19 1.5430 -0.0237 -6.2534 H 1 noname 0.0000 63 H20 2.7082 -4.5006 2.4690 H 1 noname 0.0000 64 H21 -1.3178 -6.6059 -1.7584 H 1 noname 0.0000 65 H22 -0.2450 -6.8024 -3.2025 H 1 noname 0.0000 66 H23 0.4445 -7.3931 -0.3742 H 1 noname 0.0000 67 H24 1.4855 -7.5645 -1.8168 H 1 noname 0.0000 68 H25 -0.8631 0.6531 -8.0778 H 1 noname 0.0000 69 H26 -0.3156 1.6188 -6.6813 H 1 noname 0.0000 70 H27 1.3642 0.9456 -9.1581 H 1 noname 0.0000 71 H28 1.9138 1.9149 -7.7580 H 1 noname 0.0000 72 H29 -0.4641 2.5961 -9.5827 H 1 noname 0.0000 73 H30 0.0854 3.5651 -8.1828 H 1 noname 0.0000 74 H31 -2.9014 -4.7897 -3.7550 H 1 noname 0.0000 75 H32 4.2024 -9.1904 -0.5621 H 1 noname 0.0000 76 H33 4.5279 -9.3642 1.6970 H 1 noname 0.0000 77 H34 -0.0298 -5.6126 2.3348 H 1 noname 0.0000 78 H35 0.6298 -4.5983 3.5761 H 1 noname 0.0000 79 H36 4.8695 -4.2897 2.0953 H 1 noname 0.0000 80 H37 1.7584 2.9435 -10.6820 H 1 noname 0.0000 81 H38 2.3107 3.9137 -9.3189 H 1 noname 0.0000 82 H39 -0.4861 -7.4159 3.9633 H 1 noname 0.0000 83 H40 0.1716 -6.4410 5.2822 H 1 noname 0.0000 84 H41 -0.0449 4.5847 -11.1240 H 1 noname 0.0000 85 H42 0.4694 5.5673 -9.7506 H 1 noname 0.0000 86 H43 -2.1533 -5.6860 3.4385 H 1 noname 0.0000 87 H44 -1.5340 -4.6325 4.7299 H 1 noname 0.0000 88 H45 -2.6564 -7.4406 5.0966 H 1 noname 0.0000 89 H46 -2.0254 -6.4319 6.4072 H 1 noname 0.0000 90 H47 -4.3668 -5.7214 4.5974 H 1 noname 0.0000 91 H48 -3.7444 -4.6846 5.8838 H 1 noname 0.0000 92 H49 2.1573 4.8616 -12.1868 H 1 noname 0.0000 93 H50 2.7409 5.8302 -10.8205 H 1 noname 0.0000 94 H51 -4.8643 -7.4957 6.2554 H 1 noname 0.0000 95 H52 -4.2297 -6.4939 7.5629 H 1 noname 0.0000 96 H53 -6.5787 -5.7751 5.7571 H 1 noname 0.0000 97 H54 -5.9559 -4.7392 7.0431 H 1 noname 0.0000 98 H55 0.3551 6.4932 -12.6012 H 1 noname 0.0000 99 H56 0.8827 7.4812 -11.2281 H 1 noname 0.0000 100 H57 -7.0767 -7.5501 7.4153 H 1 noname 0.0000 101 H58 -6.4419 -6.5487 8.7225 H 1 noname 0.0000 102 H59 -8.7906 -5.8289 6.9164 H 1 noname 0.0000 103 H60 -8.1678 -4.7934 8.2025 H 1 noname 0.0000 104 H61 2.5599 6.8068 -13.6789 H 1 noname 0.0000 105 H62 3.1057 7.7739 -12.2854 H 1 noname 0.0000 106 H63 -9.2896 -7.6040 8.5756 H 1 noname 0.0000 107 H64 -8.6551 -6.6021 9.8820 H 1 noname 0.0000 108 H65 -11.0050 -5.8833 8.0773 H 1 noname 0.0000 109 H66 -10.3502 -4.8554 9.3742 H 1 noname 0.0000 110 H67 2.3488 9.2339 -14.1384 H 1 noname 0.0000 111 H68 0.7520 8.4482 -14.1051 H 1 noname 0.0000 112 H69 1.2987 9.4123 -12.7123 H 1 noname 0.0000 113 H70 -12.3211 -6.1370 10.1636 H 1 noname 0.0000 114 H71 -11.5030 -7.6588 9.7356 H 1 noname 0.0000 115 H72 -10.8483 -6.6307 11.0327 H 1 noname 0.0000 @BOND 1 1 15 1 2 1 20 1 3 2 21 1 4 2 22 1 5 3 12 1 6 3 74 1 7 20 4 1 8 4 26 1 9 16 5 1 10 5 75 1 11 17 6 1 12 6 76 1 13 18 7 1 14 7 79 1 15 8 9 1 16 8 10 1 17 8 13 1 18 8 14 1 19 9 11 1 20 9 44 1 21 9 45 1 22 10 12 1 23 10 46 1 24 10 47 1 25 11 19 1 26 11 48 1 27 11 49 1 28 12 21 1 29 12 50 1 30 13 51 1 31 13 52 1 32 13 53 1 33 14 54 1 34 14 55 1 35 14 56 1 36 15 16 1 37 15 22 1 38 15 57 1 39 16 17 1 40 16 58 1 41 17 18 1 42 17 59 1 43 18 20 1 44 18 60 1 45 19 23 1 46 19 61 1 47 19 62 1 48 20 63 1 49 21 64 1 50 21 65 1 51 22 66 1 52 22 67 1 53 23 24 1 54 23 68 1 55 23 69 1 56 24 25 1 57 24 70 1 58 24 71 1 59 25 27 1 60 25 72 1 61 25 73 1 62 26 28 1 63 26 77 1 64 26 78 1 65 27 29 1 66 27 80 1 67 27 81 1 68 28 30 1 69 28 82 1 70 28 83 1 71 29 33 1 72 29 84 1 73 29 85 1 74 30 31 1 75 30 86 1 76 30 87 1 77 31 32 1 78 31 88 1 79 31 89 1 80 32 34 1 81 32 90 1 82 32 91 1 83 33 36 1 84 33 92 1 85 33 93 1 86 34 35 1 87 34 94 1 88 34 95 1 89 35 37 1 90 35 96 1 91 35 97 1 92 36 39 1 93 36 98 1 94 36 99 1 95 37 38 1 96 37 100 1 97 37 101 1 98 38 40 1 99 38 102 1 100 38 103 1 101 39 42 1 102 39 104 1 103 39 105 1 104 40 41 1 105 40 106 1 106 40 107 1 107 41 43 1 108 41 108 1 109 41 109 1 110 42 110 1 111 42 111 1 112 42 112 1 113 43 113 1 114 43 114 1 115 43 115 1 @SUBSTRUCTURE 1 noname 1