@MOLECULE 68606704 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1393 1.4626 3.4054 O.3 1 noname -0.3327 2 O2 -1.9856 2.5618 4.2638 O.3 1 noname -0.2122 3 O3 2.4940 4.3930 4.7359 O.3 1 noname -0.3873 4 O4 3.1169 1.4191 4.0565 O.3 1 noname -0.3869 5 O5 0.0310 5.0895 3.3792 O.3 1 noname -0.3849 6 O6 -1.1079 0.0121 5.7331 O.3 1 noname -0.2098 7 O7 0.1761 1.4525 6.8162 O.2 1 noname -0.2442 8 O8 -10.2156 8.8216 1.9310 O.2 1 noname -0.2757 9 N1 -3.8589 6.1439 4.7509 N.3 1 noname -0.0499 10 N2 -2.4982 4.4150 5.5689 N.2 1 noname -0.1855 11 N3 -4.2444 7.3283 5.1315 N.2 1 noname -0.2883 12 N4 -8.0673 8.0797 2.3332 N.3 1 noname -0.1323 13 N5 -1.6593 6.3357 8.8250 N.1 1 noname -0.1775 14 C1 1.7047 3.4294 4.0272 C.3 1 noname 0.1139 15 C2 1.9511 2.0136 4.6297 C.3 1 noname 0.1186 16 C3 0.2189 3.8638 4.1020 C.3 1 noname 0.1339 17 C4 0.7255 1.0426 4.4898 C.3 1 noname 0.1743 18 C5 -0.7526 2.7693 3.5248 C.3 1 noname 0.1946 19 C6 -0.0471 0.8388 5.7450 C.2 1 noname 0.1515 20 C7 -2.6988 3.6956 4.4408 C.2 1 noname 0.1041 21 C8 -3.5747 4.1528 3.4453 C.2 1 noname 0.0370 22 C9 -4.1373 5.4382 3.5854 C.2 1 noname -0.0106 23 C10 -3.0707 5.6209 5.7149 C.2 1 noname 0.0497 24 C11 -4.9715 5.9239 2.5481 C.2 1 noname -0.0232 25 C12 -6.0849 6.7128 2.9014 C.2 1 noname -0.0109 26 C13 -6.9139 7.3635 1.9582 C.2 1 noname -0.0127 27 C14 -2.9610 6.5282 6.7589 C.2 1 noname 0.0914 28 C15 -4.7687 5.6810 1.1523 C.2 1 noname -0.0370 29 C16 -3.7455 7.5973 6.3548 C.2 1 noname 0.0673 30 C17 -6.5635 7.1932 0.5945 C.2 1 noname -0.0279 31 C18 -5.5777 6.2766 0.1881 C.2 1 noname -0.0458 32 C19 -8.0100 8.8899 3.5598 C.3 1 noname 0.0080 33 C20 -9.2732 8.0746 1.6082 C.2 1 noname 0.1312 34 C21 -7.4303 10.2702 3.2004 C.3 1 noname -0.0515 35 C22 -2.2714 6.4195 7.8498 C.1 1 noname 0.0937 36 C23 -9.6633 7.2821 0.4387 C.3 1 noname 0.0101 37 H1 2.0133 3.4316 2.9782 H 1 noname 0.0658 38 H2 2.2109 2.1548 5.6791 H 1 noname 0.0662 39 H3 -0.0137 4.0554 5.1516 H 1 noname 0.0682 40 H4 1.0848 0.0545 4.1840 H 1 noname 0.0743 41 H5 -1.0132 3.0574 2.4984 H 1 noname 0.0957 42 H6 3.4193 4.0827 4.6520 H 1 noname 0.2106 43 H7 3.8330 2.0264 4.3330 H 1 noname 0.2107 44 H8 0.6444 5.7495 3.7664 H 1 noname 0.2108 45 H9 -3.7846 3.5695 2.6369 H 1 noname 0.0688 46 H10 -1.7178 0.0660 6.4979 H 1 noname 0.2214 47 H11 -6.3290 6.7654 3.8888 H 1 noname 0.0646 48 H12 -4.0105 5.0693 0.8378 H 1 noname 0.0629 49 H13 -3.9260 8.4520 6.8868 H 1 noname 0.0871 50 H14 -7.0094 7.7408 -0.1467 H 1 noname 0.0639 51 H15 -5.4976 6.0284 -0.7974 H 1 noname 0.0623 52 H16 -9.0001 9.0064 4.0219 H 1 noname 0.0437 53 H17 -7.4021 8.5084 4.3838 H 1 noname 0.0437 54 H18 -7.3524 10.8765 4.1084 H 1 noname 0.0244 55 H19 -8.0851 10.7758 2.4803 H 1 noname 0.0244 56 H20 -6.4322 10.1579 2.7634 H 1 noname 0.0244 57 H21 -9.0347 6.3904 0.3268 H 1 noname 0.0324 58 H22 -10.7066 6.9814 0.5351 H 1 noname 0.0324 59 H23 -9.6323 7.9185 -0.4457 H 1 noname 0.0324 @BOND 1 1 17 1 2 1 18 1 3 18 2 1 4 2 20 1 5 14 3 1 6 3 42 1 7 15 4 1 8 4 43 1 9 16 5 1 10 5 44 1 11 6 19 1 12 6 46 1 13 7 19 2 14 8 33 2 15 9 11 1 16 9 22 1 17 9 23 1 18 10 20 2 19 10 23 1 20 11 29 2 21 12 26 1 22 12 32 1 23 12 33 1 24 13 35 3 25 14 15 1 26 14 16 1 27 14 37 1 28 15 17 1 29 15 38 1 30 16 18 1 31 16 39 1 32 17 19 1 33 17 40 1 34 18 41 1 35 20 21 1 36 21 22 2 37 21 45 1 38 22 24 1 39 23 27 2 40 24 25 2 41 24 28 1 42 25 26 1 43 25 47 1 44 26 30 2 45 27 29 1 46 27 35 1 47 28 31 2 48 28 48 1 49 29 49 1 50 30 31 1 51 30 50 1 52 31 51 1 53 32 34 1 54 32 52 1 55 32 53 1 56 33 36 1 57 34 54 1 58 34 55 1 59 34 56 1 60 36 57 1 61 36 58 1 62 36 59 1 @SUBSTRUCTURE 1 noname 1