@MOLECULE 76961234 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9105 -1.0847 0.1190 O.3 1 noname -0.2740 2 N1 -2.6075 -2.2885 1.2267 N.3 1 noname -0.3091 3 C1 -1.8495 -1.0932 0.8605 C.3 1 noname 0.0083 4 C2 -3.8694 -2.3105 0.4888 C.3 1 noname 0.0282 5 C3 -1.5614 -1.1124 -0.6420 C.3 1 noname 0.0146 6 C4 -0.5289 -1.0702 1.6327 C.3 1 noname -0.0494 7 C5 -4.6849 -1.0634 0.8358 C.3 1 noname 0.0685 8 C6 -0.8045 0.0813 -1.0077 C.2 1 noname -0.0568 9 C7 -4.6626 -3.5615 0.8720 C.3 1 noname -0.0475 10 C8 -1.4734 1.2393 -1.3867 C.2 1 noname -0.0634 11 C9 0.5850 0.0597 -0.9769 C.2 1 noname -0.0634 12 C10 -0.7528 2.3758 -1.7349 C.2 1 noname -0.0629 13 C11 1.3056 1.1962 -1.3251 C.2 1 noname -0.0629 14 C12 -6.6301 0.0157 0.4252 C.2 1 noname -0.0007 15 C13 0.6367 2.3543 -1.7041 C.2 1 noname -0.0682 16 C14 -7.8758 0.2161 -0.1582 C.2 1 noname -0.0310 17 C15 -6.1254 0.9484 1.3238 C.2 1 noname -0.0310 18 C16 -8.6167 1.3491 0.1570 C.2 1 noname -0.0524 19 C17 -6.8663 2.0814 1.6390 C.2 1 noname -0.0524 20 C18 -8.1119 2.2818 1.0556 C.2 1 noname -0.0728 21 H1 -2.4305 -0.2047 1.1077 H 1 noname 0.0465 22 H2 -3.6641 -2.3242 -0.5816 H 1 noname 0.0486 23 H3 -2.5023 -1.1288 -1.1922 H 1 noname 0.0332 24 H4 -0.9804 -2.0009 -0.8892 H 1 noname 0.0332 25 H5 -2.0627 -3.1216 0.9949 H 1 noname 0.1228 26 H6 0.0361 -0.1790 1.3597 H 1 noname 0.0246 27 H7 -0.7342 -1.0565 2.7032 H 1 noname 0.0246 28 H8 0.0521 -1.9587 1.3855 H 1 noname 0.0246 29 H9 -4.8901 -1.0497 1.9062 H 1 noname 0.0588 30 H10 -4.1198 -0.1722 0.5627 H 1 noname 0.0588 31 H11 -5.6034 -3.5779 0.3219 H 1 noname 0.0247 32 H12 -4.8678 -3.5478 1.9424 H 1 noname 0.0247 33 H13 -4.0816 -4.4500 0.6248 H 1 noname 0.0247 34 H14 -2.4931 1.2551 -1.4093 H 1 noname 0.0625 35 H15 1.0758 -0.7900 -0.6988 H 1 noname 0.0625 36 H16 -1.2437 3.2256 -2.0130 H 1 noname 0.0622 37 H17 2.3252 1.1804 -1.3025 H 1 noname 0.0622 38 H18 1.1655 3.1882 -1.9596 H 1 noname 0.0622 39 H19 -8.2462 -0.4683 -0.8176 H 1 noname 0.0650 40 H20 -5.2113 0.8013 1.7519 H 1 noname 0.0650 41 H21 -9.5307 1.4962 -0.2710 H 1 noname 0.0623 42 H22 -6.4959 2.7658 2.2984 H 1 noname 0.0623 43 H23 -8.6556 3.1132 1.2870 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 14 1 3 3 2 1 4 4 2 1 5 2 25 1 6 3 5 1 7 3 6 1 8 3 21 1 9 4 7 1 10 4 9 1 11 4 22 1 12 5 8 1 13 5 23 1 14 5 24 1 15 6 26 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 10 2 21 8 11 1 22 9 31 1 23 9 32 1 24 9 33 1 25 10 12 1 26 10 34 1 27 11 13 2 28 11 35 1 29 12 15 2 30 12 36 1 31 13 15 1 32 13 37 1 33 14 16 2 34 14 17 1 35 15 38 1 36 16 18 1 37 16 39 1 38 17 19 2 39 17 40 1 40 18 20 2 41 18 41 1 42 19 20 1 43 19 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1