@MOLECULE 91981359 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.8325 -4.9141 -1.4935 O.3 1 noname -0.2626 2 O2 4.6973 -3.4036 0.9429 O.3 1 noname -0.2626 3 O3 3.3013 -5.4496 -0.3337 O.3 1 noname -0.2542 4 O4 -3.4897 -1.8764 -0.2025 O.3 1 noname -0.2655 5 O5 -4.3835 0.7256 0.0611 O.3 1 noname -0.2646 6 N1 1.9422 0.8174 -0.0126 N.2 1 noname -0.2593 7 C1 -0.3022 -0.0794 -0.0280 C.2 1 noname -0.0229 8 C2 1.1129 -0.2879 -0.0852 C.2 1 noname 0.0126 9 C3 1.7149 -1.5785 -0.1901 C.2 1 noname -0.0236 10 C4 -0.7537 1.2872 0.0432 C.2 1 noname -0.0121 11 C5 2.9410 -1.8609 0.4554 C.2 1 noname -0.0076 12 C6 1.1192 -2.6147 -0.9537 C.2 1 noname -0.0076 13 C7 -1.2672 -1.1271 0.0032 C.2 1 noname 0.0160 14 C8 1.5653 -3.9405 -0.8821 C.2 1 noname 0.0420 15 C9 3.4906 -3.1591 0.3946 C.2 1 noname 0.0420 16 C10 2.7842 -4.2024 -0.2398 C.2 1 noname 0.0576 17 C11 -2.1366 1.5863 0.0889 C.2 1 noname 0.0056 18 C12 -2.6234 -0.8262 -0.0923 C.2 1 noname 0.0430 19 C13 0.1544 2.3812 0.1219 C.2 1 noname -0.0282 20 C14 -3.0516 0.5103 -0.0104 C.2 1 noname 0.0471 21 C15 1.5387 2.1163 0.0912 C.2 1 noname -0.0106 22 C16 -0.1261 -5.4285 -0.5808 C.3 1 noname 0.0507 23 C17 4.5312 -3.7936 2.2982 C.3 1 noname 0.0507 24 C18 4.1429 -5.5285 -1.4747 C.3 1 noname 0.0508 25 C19 -0.9485 -6.5211 -1.2669 C.3 1 noname -0.0410 26 C20 5.9010 -4.0712 2.9206 C.3 1 noname -0.0410 27 C21 4.7275 -6.9385 -1.5808 C.3 1 noname -0.0410 28 C22 -3.6843 -2.1875 -1.5742 C.3 1 noname 0.0424 29 C23 -4.8049 0.6399 1.4144 C.3 1 noname 0.0424 30 H1 3.4623 -1.1198 0.9377 H 1 noname 0.0658 31 H2 0.3341 -2.4235 -1.5766 H 1 noname 0.0658 32 H3 -1.0178 -2.1021 0.1120 H 1 noname 0.0658 33 H4 -2.4638 2.5471 0.1903 H 1 noname 0.0657 34 H5 -0.1900 3.3381 0.1990 H 1 noname 0.0645 35 H6 2.2192 2.8742 0.1450 H 1 noname 0.0839 36 H7 -0.7877 -4.6248 -0.2575 H 1 noname 0.0569 37 H8 0.3855 -5.8485 0.2852 H 1 noname 0.0569 38 H9 3.9215 -4.6960 2.3445 H 1 noname 0.0569 39 H10 4.0374 -2.9929 2.8488 H 1 noname 0.0569 40 H11 3.5623 -5.3076 -2.3704 H 1 noname 0.0569 41 H12 4.9531 -4.8055 -1.3793 H 1 noname 0.0569 42 H13 -1.6844 -6.9159 -0.5663 H 1 noname 0.0254 43 H14 -1.4602 -6.1011 -2.1328 H 1 noname 0.0254 44 H15 -0.2870 -7.3248 -1.5902 H 1 noname 0.0254 45 H16 5.7735 -4.3705 3.9609 H 1 noname 0.0254 46 H17 6.3947 -4.8719 2.3700 H 1 noname 0.0254 47 H18 6.5107 -3.1688 2.8743 H 1 noname 0.0254 48 H19 5.3735 -6.9990 -2.4567 H 1 noname 0.0254 49 H20 3.9173 -7.6614 -1.6762 H 1 noname 0.0254 50 H21 5.3081 -7.1594 -0.6851 H 1 noname 0.0254 51 H22 -4.3757 -3.0256 -1.6622 H 1 noname 0.0535 52 H23 -4.0978 -1.3200 -2.0885 H 1 noname 0.0535 53 H24 -2.7289 -2.4559 -2.0250 H 1 noname 0.0535 54 H25 -5.8794 0.8136 1.4721 H 1 noname 0.0535 55 H26 -4.5757 -0.3519 1.8042 H 1 noname 0.0535 56 H27 -4.2829 1.3922 2.0058 H 1 noname 0.0535 @BOND 1 1 14 1 2 1 22 1 3 2 15 1 4 2 23 1 5 3 16 1 6 3 24 1 7 4 18 1 8 4 28 1 9 5 20 1 10 5 29 1 11 6 8 2 12 6 21 1 13 7 8 1 14 7 10 1 15 7 13 2 16 8 9 1 17 9 11 2 18 9 12 1 19 10 17 2 20 10 19 1 21 11 15 1 22 11 30 1 23 12 14 2 24 12 31 1 25 13 18 1 26 13 32 1 27 14 16 1 28 15 16 2 29 17 20 1 30 17 33 1 31 18 20 2 32 19 21 2 33 19 34 1 34 21 35 1 35 22 25 1 36 22 36 1 37 22 37 1 38 23 26 1 39 23 38 1 40 23 39 1 41 24 27 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 27 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 29 56 1 @SUBSTRUCTURE 1 noname 1