@MOLECULE 57525180 71 76 1 SMALL USER_CHARGES @ATOM 1 O1 1.2049 -2.6539 -0.3703 O.3 1 noname -0.3823 2 O2 1.7788 -1.7463 2.0983 O.3 1 noname -0.3861 3 O3 1.3412 -1.4970 -2.5704 O.3 1 noname -0.3778 4 O4 -2.7079 1.2058 0.7035 O.3 1 noname -0.3923 5 O5 0.4004 2.1720 3.4874 O.3 1 noname -0.3922 6 O6 4.0839 1.9863 0.3274 O.3 1 noname -0.3808 7 O7 0.3198 1.0612 -4.6593 O.3 1 noname -0.3839 8 N1 -1.5755 -1.7434 -1.0731 N.3 1 noname -0.2962 9 C1 -0.6084 0.5889 -0.3769 C.3 1 noname 0.0242 10 C2 0.1282 0.4582 -1.7756 C.3 1 noname 0.0071 11 C3 -0.6616 -0.9904 -0.1389 C.3 1 noname 0.0526 12 C4 0.8850 -1.2827 -0.1864 C.3 1 noname 0.1361 13 C5 0.0715 1.3173 0.8895 C.3 1 noname -0.0226 14 C6 0.6936 0.3441 1.9442 C.3 1 noname 0.0207 15 C7 1.6164 -0.7090 1.1423 C.3 1 noname 0.1056 16 C8 1.2845 -0.5544 -1.5099 C.3 1 noname 0.0945 17 C9 -0.8686 -0.0860 -2.9050 C.3 1 noname 0.0127 18 C10 -1.9483 1.3950 -0.4812 C.3 1 noname 0.0620 19 C11 1.1569 2.4111 0.7014 C.3 1 noname -0.0415 20 C12 2.1817 2.1463 1.8475 C.3 1 noname 0.0119 21 C13 1.3788 1.3355 2.8880 C.3 1 noname 0.0654 22 C14 3.0854 -0.1698 0.9191 C.3 1 noname 0.0061 23 C15 -1.4066 -1.5241 -2.5383 C.3 1 noname 0.0069 24 C16 -2.0559 0.9146 -3.0354 C.3 1 noname -0.0413 25 C17 3.4153 1.3026 1.3771 C.3 1 noname 0.0654 26 C18 -2.8612 1.1687 -1.7261 C.3 1 noname -0.0257 27 C19 -0.1644 -0.2118 -4.2575 C.3 1 noname 0.0535 28 C20 -1.4981 -3.1741 -0.7824 C.3 1 noname -0.0042 29 C21 2.3939 -2.4188 -2.3285 C.3 1 noname 0.0361 30 C22 -1.9288 -3.4246 0.6642 C.3 1 noname -0.0524 31 C23 4.5264 3.2524 0.7937 C.3 1 noname 0.0360 32 C24 0.9733 0.9445 -5.9145 C.3 1 noname 0.0356 33 H1 0.4741 1.4224 -2.1481 H 1 noname 0.0345 34 H2 -0.9942 -1.2652 0.8620 H 1 noname 0.0506 35 H3 -0.7025 1.8198 1.4696 H 1 noname 0.0315 36 H4 -0.1247 -0.2008 2.4150 H 1 noname 0.0363 37 H5 2.2585 -0.0955 -1.3398 H 1 noname 0.0638 38 H6 -1.6334 2.4354 -0.5613 H 1 noname 0.0606 39 H7 0.7081 3.3953 0.8356 H 1 noname 0.0274 40 H8 1.6603 2.3044 -0.2594 H 1 noname 0.0274 41 H9 2.5330 3.1220 2.1833 H 1 noname 0.0356 42 H10 1.9878 0.8710 3.6635 H 1 noname 0.0608 43 H11 3.3636 -0.2957 -0.1273 H 1 noname 0.0324 44 H12 3.7964 -0.8420 1.3995 H 1 noname 0.0324 45 H13 -2.3570 -1.6962 -3.0434 H 1 noname 0.0437 46 H14 -0.6708 -2.2547 -2.8746 H 1 noname 0.0437 47 H15 -2.7335 0.5744 -3.8185 H 1 noname 0.0274 48 H16 -1.6081 1.8687 -3.3133 H 1 noname 0.0274 49 H17 4.0460 1.2422 2.2640 H 1 noname 0.0607 50 H18 -3.5272 0.3262 -1.5399 H 1 noname 0.0293 51 H19 -3.5281 2.0206 -1.8586 H 1 noname 0.0293 52 H20 -0.8694 -0.5836 -5.0011 H 1 noname 0.0572 53 H21 0.6706 -0.9068 -4.1692 H 1 noname 0.0572 54 H22 0.8328 -3.1782 0.3693 H 1 noname 0.2111 55 H23 0.9003 -2.1040 2.3446 H 1 noname 0.2109 56 H24 -2.1586 -3.7183 -1.4575 H 1 noname 0.0427 57 H25 -0.4732 -3.5182 -0.9211 H 1 noname 0.0427 58 H26 -3.5458 1.7098 0.6383 H 1 noname 0.2104 59 H27 0.8391 2.8068 4.0916 H 1 noname 0.2104 60 H28 2.4374 -3.1424 -3.1425 H 1 noname 0.0529 61 H29 2.2117 -2.9399 -1.3886 H 1 noname 0.0529 62 H30 3.3405 -1.8818 -2.2688 H 1 noname 0.0529 63 H31 -1.8712 -4.4912 0.8810 H 1 noname 0.0243 64 H32 -2.9538 -3.0805 0.8029 H 1 noname 0.0243 65 H33 -1.2684 -2.8804 1.3393 H 1 noname 0.0243 66 H34 5.0396 3.7773 -0.0121 H 1 noname 0.0529 67 H35 3.6682 3.8394 1.1209 H 1 noname 0.0529 68 H36 5.2112 3.1125 1.6302 H 1 noname 0.0529 69 H37 1.3450 1.9217 -6.2229 H 1 noname 0.0529 70 H38 0.2683 0.5727 -6.6580 H 1 noname 0.0529 71 H39 1.8084 0.2495 -5.8261 H 1 noname 0.0529 @BOND 1 12 1 1 2 1 54 1 3 15 2 1 4 2 55 1 5 16 3 1 6 3 29 1 7 18 4 1 8 4 58 1 9 21 5 1 10 5 59 1 11 25 6 1 12 6 31 1 13 7 27 1 14 7 32 1 15 8 11 1 16 8 23 1 17 8 28 1 18 9 10 1 19 9 11 1 20 9 13 1 21 9 18 1 22 10 16 1 23 10 17 1 24 10 33 1 25 11 12 1 26 11 34 1 27 12 15 1 28 12 16 1 29 13 14 1 30 13 19 1 31 13 35 1 32 14 15 1 33 14 21 1 34 14 36 1 35 15 22 1 36 16 37 1 37 17 23 1 38 17 24 1 39 17 27 1 40 18 26 1 41 18 38 1 42 19 20 1 43 19 39 1 44 19 40 1 45 20 21 1 46 20 25 1 47 20 41 1 48 21 42 1 49 22 25 1 50 22 43 1 51 22 44 1 52 23 45 1 53 23 46 1 54 24 26 1 55 24 47 1 56 24 48 1 57 25 49 1 58 26 50 1 59 26 51 1 60 27 52 1 61 27 53 1 62 28 30 1 63 28 56 1 64 28 57 1 65 29 60 1 66 29 61 1 67 29 62 1 68 30 63 1 69 30 64 1 70 30 65 1 71 31 66 1 72 31 67 1 73 31 68 1 74 32 69 1 75 32 70 1 76 32 71 1 @SUBSTRUCTURE 1 noname 1