@MOLECULE 76958339 119 121 1 SMALL USER_CHARGES @ATOM 1 O1 2.0407 3.1182 2.0663 O.3 1 noname -0.3447 2 O2 0.2820 5.2738 -0.2479 O.3 1 noname -0.3440 3 O3 1.0613 7.5100 -0.3761 O.3 1 noname -0.3434 4 O4 3.2675 3.9297 3.9599 O.3 1 noname -0.3466 5 O5 3.5375 5.0996 0.3511 O.3 1 noname -0.3860 6 O6 4.9281 2.1624 2.0643 O.3 1 noname -0.3870 7 O7 6.3756 3.0442 4.0183 O.3 1 noname -0.2006 8 O8 1.4108 10.0690 0.0663 O.3 1 noname -0.3759 9 O9 3.9294 9.3801 -1.4087 O.3 1 noname -0.3896 10 O10 -5.1109 7.8867 -2.5418 O.3 1 noname -0.3886 11 O11 0.5121 6.7797 -5.3899 O.2 1 noname -0.3064 12 O12 2.0386 13.5038 -2.8254 O.3 1 noname -0.2040 13 O13 8.4447 3.7908 4.5018 O.2 1 noname -0.2536 14 O14 4.2145 12.8689 -3.5019 O.2 1 noname -0.2531 15 N1 0.7490 6.5565 2.4113 N.3 1 noname -0.3012 16 C1 1.7643 5.5922 1.9754 C.3 1 noname 0.0692 17 C2 1.0903 4.1824 1.8036 C.3 1 noname 0.1049 18 C3 2.5007 6.0190 0.6930 C.3 1 noname 0.1230 19 C4 0.5228 3.9885 0.3502 C.3 1 noname 0.0860 20 C5 1.4535 6.1174 -0.4394 C.3 1 noname 0.1857 21 C6 1.0260 8.2686 -1.6005 C.3 1 noname 0.0928 22 C7 4.5293 1.6252 3.3168 C.3 1 noname 0.0961 23 C8 2.3871 2.9016 3.4439 C.3 1 noname 0.1612 24 C9 -0.4423 8.2107 -2.1900 C.3 1 noname -0.0052 25 C10 2.9908 1.4887 3.3523 C.3 1 noname 0.0298 26 C11 5.1583 2.4662 4.4662 C.3 1 noname 0.1217 27 C12 4.2119 3.5814 4.9671 C.3 1 noname 0.0876 28 C13 1.5062 9.7560 -1.3252 C.3 1 noname 0.1101 29 C14 -1.4079 7.0585 -1.7776 C.3 1 noname -0.0421 30 C15 -0.7894 3.1829 0.2962 C.3 1 noname -0.0359 31 C16 -2.9355 7.2866 -1.5285 C.3 1 noname -0.0141 32 C17 -0.3902 8.1788 -3.7324 C.3 1 noname 0.0084 33 C18 5.1903 0.2456 3.2901 C.3 1 noname -0.0332 34 C19 2.8838 10.1984 -1.9184 C.3 1 noname 0.0921 35 C20 1.3649 7.8724 2.5744 C.3 1 noname -0.0131 36 C21 0.1807 6.1229 3.6866 C.3 1 noname -0.0131 37 C22 3.4711 3.0988 6.2158 C.3 1 noname -0.0359 38 C23 -3.7077 8.1260 -2.6171 C.3 1 noname 0.0751 39 C24 3.2607 11.6734 -1.5800 C.3 1 noname 0.0624 40 C25 -3.1582 7.7299 -0.0619 C.3 1 noname -0.0597 41 C26 0.3504 6.9991 -4.1700 C.2 1 noname 0.1232 42 C27 7.3732 3.2820 4.8962 C.2 1 noname 0.1424 43 C28 -3.4659 9.5512 -2.4812 C.2 1 noname -0.0590 44 C29 0.0619 9.9368 0.4898 C.3 1 noname 0.0362 45 C30 3.2485 12.7169 -2.7231 C.2 1 noname 0.1422 46 C31 7.2006 2.9448 6.3062 C.3 1 noname 0.0334 47 C32 -2.7852 10.2904 -3.3695 C.2 1 noname -0.0632 48 C33 7.3430 4.2102 7.1543 C.3 1 noname -0.0468 49 C34 0.9754 12.9971 -3.6707 C.3 1 noname 0.0679 50 C35 -2.4071 11.5293 -3.0739 C.2 1 noname -0.0698 51 C36 -0.3222 12.8679 -2.8343 C.3 1 noname -0.0079 52 C37 7.1621 3.8569 8.6319 C.3 1 noname -0.0649 53 C38 -1.0804 11.6852 -3.1381 C.2 1 noname -0.0762 54 C39 0.6724 14.0401 -4.7559 C.3 1 noname -0.0377 55 H1 2.5061 5.6471 2.7501 H 1 noname 0.0524 56 H2 0.2855 4.0881 2.5425 H 1 noname 0.0649 57 H3 2.9950 6.9779 0.8734 H 1 noname 0.0671 58 H4 1.2344 3.4333 -0.2749 H 1 noname 0.0629 59 H5 1.9175 5.8296 -1.3856 H 1 noname 0.0951 60 H6 1.7689 7.8431 -2.2882 H 1 noname 0.0635 61 H7 1.4980 2.9113 4.0770 H 1 noname 0.0923 62 H8 -0.9402 9.1093 -1.8465 H 1 noname 0.0334 63 H9 2.6974 0.9107 4.2286 H 1 noname 0.0349 64 H10 2.6142 0.9447 2.4860 H 1 noname 0.0349 65 H11 5.3432 1.8070 5.3144 H 1 noname 0.0667 66 H12 4.8043 4.4489 5.2580 H 1 noname 0.0630 67 H13 0.8111 10.4289 -1.8077 H 1 noname 0.0658 68 H14 -1.2720 6.2121 -2.4508 H 1 noname 0.0274 69 H15 -1.0518 6.7081 -0.8088 H 1 noname 0.0274 70 H16 -0.6323 2.2020 0.7449 H 1 noname 0.0258 71 H17 -1.5651 3.7145 0.8474 H 1 noname 0.0258 72 H18 -1.0992 3.0623 -0.7418 H 1 noname 0.0258 73 H19 -3.3554 6.2798 -1.5593 H 1 noname 0.0329 74 H20 -1.4045 8.1391 -4.1295 H 1 noname 0.0347 75 H21 0.1081 9.0768 -4.0977 H 1 noname 0.0347 76 H22 4.9597 -0.2857 4.2135 H 1 noname 0.0260 77 H23 4.8119 -0.3222 2.4401 H 1 noname 0.0260 78 H24 6.2701 0.3618 3.1978 H 1 noname 0.0260 79 H25 2.8657 10.0535 -3.0033 H 1 noname 0.0634 80 H26 4.1891 5.0556 1.0818 H 1 noname 0.2107 81 H27 -0.5739 6.8397 4.0106 H 1 noname 0.0394 82 H28 0.6103 8.5891 2.8984 H 1 noname 0.0394 83 H29 1.7885 8.1957 1.6236 H 1 noname 0.0394 84 H30 2.1550 7.8134 3.3229 H 1 noname 0.0394 85 H31 -0.2785 5.1419 3.5650 H 1 noname 0.0394 86 H32 0.9709 6.0640 4.4351 H 1 noname 0.0394 87 H33 4.1940 2.8322 6.9868 H 1 noname 0.0258 88 H34 2.8236 3.8945 6.5844 H 1 noname 0.0258 89 H35 2.8679 2.2260 5.9659 H 1 noname 0.0258 90 H36 4.5190 3.0445 1.9420 H 1 noname 0.2109 91 H37 -3.4012 7.7672 -3.6062 H 1 noname 0.0648 92 H38 2.6389 12.0279 -0.7579 H 1 noname 0.0400 93 H39 4.3091 11.5966 -1.2920 H 1 noname 0.0400 94 H40 -4.2224 7.8890 0.1121 H 1 noname 0.0234 95 H41 -2.7918 6.9550 0.6115 H 1 noname 0.0234 96 H42 -2.6170 8.6578 0.1234 H 1 noname 0.0234 97 H43 0.7358 6.3540 -3.4803 H 1 noname 0.1041 98 H44 3.9615 9.4613 -0.4327 H 1 noname 0.2105 99 H45 -3.8271 10.0072 -1.6802 H 1 noname 0.0603 100 H46 -0.0109 10.1755 1.5508 H 1 noname 0.0529 101 H47 -0.5667 10.6208 -0.0804 H 1 noname 0.0529 102 H48 -0.2723 8.9126 0.3240 H 1 noname 0.0529 103 H49 -5.2885 6.9349 -2.6930 H 1 noname 0.2108 104 H50 6.2106 2.5149 6.4584 H 1 noname 0.0372 105 H51 7.9603 2.2215 6.6024 H 1 noname 0.0372 106 H52 -2.5621 9.9086 -4.2552 H 1 noname 0.0620 107 H53 6.5833 4.9336 6.8581 H 1 noname 0.0269 108 H54 8.3330 4.6402 7.0021 H 1 noname 0.0269 109 H55 1.2273 12.0594 -4.1848 H 1 noname 0.0610 110 H56 -3.0362 12.2548 -2.8334 H 1 noname 0.0619 111 H57 -0.9447 13.7488 -2.9911 H 1 noname 0.0336 112 H58 -0.1036 12.8315 -1.7671 H 1 noname 0.0336 113 H59 7.2635 4.7584 9.2361 H 1 noname 0.0230 114 H60 6.1721 3.4270 8.7841 H 1 noname 0.0230 115 H61 7.9218 3.1336 8.9281 H 1 noname 0.0230 116 H62 -0.5603 10.8945 -3.4286 H 1 noname 0.0576 117 H63 -0.1263 13.6725 -5.4002 H 1 noname 0.0257 118 H64 0.3602 14.9729 -4.2863 H 1 noname 0.0257 119 H65 1.5682 14.2152 -5.3517 H 1 noname 0.0257 @BOND 1 17 1 1 2 23 1 1 3 2 19 1 4 2 20 1 5 20 3 1 6 21 3 1 7 4 23 1 8 4 27 1 9 18 5 1 10 5 80 1 11 22 6 1 12 6 90 1 13 26 7 1 14 7 42 1 15 28 8 1 16 8 44 1 17 34 9 1 18 9 98 1 19 38 10 1 20 10 103 1 21 11 41 2 22 12 45 1 23 12 49 1 24 13 42 2 25 14 45 2 26 16 15 1 27 15 35 1 28 15 36 1 29 16 17 1 30 16 18 1 31 16 55 1 32 17 19 1 33 17 56 1 34 18 20 1 35 18 57 1 36 19 30 1 37 19 58 1 38 20 59 1 39 21 24 1 40 21 28 1 41 21 60 1 42 22 25 1 43 22 26 1 44 22 33 1 45 23 25 1 46 23 61 1 47 24 29 1 48 24 32 1 49 24 62 1 50 25 63 1 51 25 64 1 52 26 27 1 53 26 65 1 54 27 37 1 55 27 66 1 56 28 34 1 57 28 67 1 58 29 31 1 59 29 68 1 60 29 69 1 61 30 70 1 62 30 71 1 63 30 72 1 64 31 38 1 65 31 40 1 66 31 73 1 67 32 41 1 68 32 74 1 69 32 75 1 70 33 76 1 71 33 77 1 72 33 78 1 73 34 39 1 74 34 79 1 75 35 82 1 76 35 83 1 77 35 84 1 78 36 81 1 79 36 85 1 80 36 86 1 81 37 87 1 82 37 88 1 83 37 89 1 84 38 43 1 85 38 91 1 86 39 45 1 87 39 92 1 88 39 93 1 89 40 94 1 90 40 95 1 91 40 96 1 92 41 97 1 93 42 46 1 94 43 47 2 95 43 99 1 96 44 100 1 97 44 101 1 98 44 102 1 99 46 48 1 100 46 104 1 101 46 105 1 102 47 50 1 103 47 106 1 104 48 52 1 105 48 107 1 106 48 108 1 107 49 51 1 108 49 54 1 109 49 109 1 110 50 53 2 111 50 110 1 112 51 53 1 113 51 111 1 114 51 112 1 115 52 113 1 116 52 114 1 117 52 115 1 118 53 116 1 119 54 117 1 120 54 118 1 121 54 119 1 @SUBSTRUCTURE 1 noname 1