@MOLECULE 76965882 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4989 -0.5136 -0.0486 O.3 1 noname -0.1984 2 O2 -3.7055 -0.4409 -0.2561 O.2 1 noname -0.2534 3 N1 -0.1887 0.4549 3.6747 N.3 1 noname -0.3089 4 C1 -0.0801 -0.3447 0.2829 C.3 1 noname 0.1106 5 C2 0.2208 -1.2111 1.6142 C.3 1 noname 0.0030 6 C3 0.2243 1.2006 0.4464 C.3 1 noname 0.0067 7 C4 -0.4089 -0.8295 3.0091 C.3 1 noname 0.0033 8 C5 0.8590 -0.8003 -0.8569 C.2 1 noname -0.0405 9 C6 -0.0568 -2.7228 1.4132 C.3 1 noname -0.0582 10 C7 -0.1806 2.2203 -0.6016 C.2 1 noname -0.0536 11 C8 2.2516 -1.0649 -0.6277 C.2 1 noname -0.0477 12 C9 0.4590 -0.9443 -2.2214 C.2 1 noname -0.0477 13 C10 -2.7117 0.0575 0.3106 C.2 1 noname 0.1432 14 C11 -0.7662 0.4133 5.0195 C.3 1 noname -0.0136 15 C12 1.1935 0.8623 3.9006 C.3 1 noname -0.0136 16 C13 0.0980 3.6023 -0.4184 C.2 1 noname -0.0563 17 C14 -0.8758 1.8987 -1.7942 C.2 1 noname -0.0563 18 C15 3.1662 -1.3455 -1.6443 C.2 1 noname -0.0580 19 C16 1.3846 -1.1318 -3.2661 C.2 1 noname -0.0580 20 C17 2.7480 -1.3320 -2.9788 C.2 1 noname -0.0610 21 C18 -2.9136 1.2379 1.1962 C.3 1 noname 0.0309 22 C19 -0.1052 4.5422 -1.4622 C.2 1 noname -0.0603 23 C20 -1.0124 2.7935 -2.8646 C.2 1 noname -0.0603 24 C21 -0.5966 4.1195 -2.7114 C.2 1 noname -0.0616 25 C22 -3.5861 0.9586 2.5478 C.3 1 noname -0.0560 26 H1 1.2804 -1.1935 1.8605 H 1 noname 0.0346 27 H2 -0.1117 1.5353 1.4278 H 1 noname 0.0349 28 H3 1.3000 1.3120 0.5831 H 1 noname 0.0349 29 H4 -1.4750 -1.0562 3.0007 H 1 noname 0.0434 30 H5 0.0036 -1.5703 3.6939 H 1 noname 0.0434 31 H6 0.1614 -3.2583 2.3372 H 1 noname 0.0235 32 H7 -1.1039 -2.8679 1.1477 H 1 noname 0.0235 33 H8 0.5772 -3.1054 0.6132 H 1 noname 0.0235 34 H9 2.6635 -1.0385 0.2990 H 1 noname 0.0626 35 H10 -0.5239 -0.8777 -2.4860 H 1 noname 0.0626 36 H11 -0.6021 1.3700 5.5152 H 1 noname 0.0394 37 H12 -1.8365 0.2192 4.9495 H 1 noname 0.0394 38 H13 -0.2900 -0.3805 5.5951 H 1 noname 0.0394 39 H14 1.2098 1.8306 4.4007 H 1 noname 0.0394 40 H15 1.6929 0.1221 4.5258 H 1 noname 0.0394 41 H16 1.7108 0.9386 2.9442 H 1 noname 0.0394 42 H17 0.4427 3.9370 0.4857 H 1 noname 0.0625 43 H18 -1.3242 1.0071 -1.9168 H 1 noname 0.0625 44 H19 4.1436 -1.5376 -1.4099 H 1 noname 0.0622 45 H20 1.0865 -1.1236 -4.2427 H 1 noname 0.0622 46 H21 3.4299 -1.4753 -3.7233 H 1 noname 0.0622 47 H22 -3.4775 2.0017 0.6608 H 1 noname 0.0369 48 H23 -1.9244 1.6052 1.4694 H 1 noname 0.0369 49 H24 0.1046 5.5339 -1.3256 H 1 noname 0.0622 50 H25 -1.4206 2.4702 -3.7433 H 1 noname 0.0622 51 H26 -0.6677 4.7657 -3.5023 H 1 noname 0.0622 52 H27 -3.6805 1.8901 3.1060 H 1 noname 0.0236 53 H28 -4.5757 0.5336 2.3803 H 1 noname 0.0236 54 H29 -2.9795 0.2540 3.1167 H 1 noname 0.0236 @BOND 1 4 1 1 2 1 13 1 3 2 13 2 4 3 7 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 5 26 1 13 6 10 1 14 6 27 1 15 6 28 1 16 7 29 1 17 7 30 1 18 8 11 2 19 8 12 1 20 9 31 1 21 9 32 1 22 9 33 1 23 10 16 2 24 10 17 1 25 11 18 1 26 11 34 1 27 12 19 2 28 12 35 1 29 13 21 1 30 14 36 1 31 14 37 1 32 14 38 1 33 15 39 1 34 15 40 1 35 15 41 1 36 16 22 1 37 16 42 1 38 17 23 2 39 17 43 1 40 18 20 2 41 18 44 1 42 19 20 1 43 19 45 1 44 20 46 1 45 21 25 1 46 21 47 1 47 21 48 1 48 22 24 2 49 22 49 1 50 23 24 1 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @SUBSTRUCTURE 1 noname 1