@MOLECULE 112500456 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3803 1.3505 1.3272 O.3 1 noname 0.0000 2 O2 -3.2909 0.7062 1.2324 O.3 1 noname 0.0000 3 O3 0.9262 7.0195 -0.9650 O.3 1 noname 0.0000 4 N1 2.1836 -0.4714 -0.2851 N.3 1 noname 0.0000 5 C1 1.1232 0.5586 -0.4462 C.3 1 noname 0.0000 6 C2 2.1354 -1.5895 -1.2965 C.3 1 noname 0.0000 7 C3 -0.1170 -0.1619 -0.3438 C.2 1 noname 0.0000 8 C4 0.9107 1.5951 0.7022 C.3 1 noname 0.0000 9 C5 0.7002 -2.0302 -1.7755 C.3 1 noname 0.0000 10 C6 -0.4068 -1.3591 -1.0522 C.2 1 noname 0.0000 11 C7 3.4967 0.1699 -0.3297 C.3 1 noname 0.0000 12 C8 1.9886 -1.0447 1.0456 C.3 1 noname 0.0000 13 C9 -1.0089 0.4548 0.5229 C.2 1 noname 0.0000 14 C10 0.9149 3.0717 0.2483 C.2 1 noname 0.0000 15 C11 -1.7597 -1.8185 -1.0159 C.2 1 noname 0.0000 16 C12 -2.3707 0.0358 0.5070 C.2 1 noname 0.0000 17 C13 -2.7656 -1.0998 -0.2805 C.2 1 noname 0.0000 18 C14 0.7528 4.0869 1.1839 C.2 1 noname 0.0000 19 C15 1.0808 3.3853 -1.0956 C.2 1 noname 0.0000 20 C16 0.7566 5.4155 0.7756 C.2 1 noname 0.0000 21 C17 1.0846 4.7139 -1.5040 C.2 1 noname 0.0000 22 C18 0.9225 5.7291 -0.5684 C.2 1 noname 0.0000 23 C19 -3.8492 1.7466 0.4436 C.3 1 noname 0.0000 24 H1 1.1877 1.0224 -1.4426 H 1 noname 0.0000 25 H2 2.6701 -2.4555 -0.9065 H 1 noname 0.0000 26 H3 2.6568 -1.2658 -2.1974 H 1 noname 0.0000 27 H4 1.7197 1.4869 1.4246 H 1 noname 0.0000 28 H5 0.5988 -3.1106 -1.6731 H 1 noname 0.0000 29 H6 0.5802 -1.8874 -2.8494 H 1 noname 0.0000 30 H7 4.2740 -0.5851 -0.2116 H 1 noname 0.0000 31 H8 3.5726 0.8989 0.4771 H 1 noname 0.0000 32 H9 2.7416 -1.8122 1.2245 H 1 noname 0.0000 33 H10 0.9951 -1.4888 1.1079 H 1 noname 0.0000 34 H11 2.0837 -0.2604 1.7966 H 1 noname 0.0000 35 H12 3.6224 0.6740 -1.2879 H 1 noname 0.0000 36 H13 -2.0156 -2.6683 -1.5187 H 1 noname 0.0000 37 H14 -3.7425 -1.3910 -0.3173 H 1 noname 0.0000 38 H15 0.6310 3.8568 2.1702 H 1 noname 0.0000 39 H16 1.1997 2.6404 -1.7822 H 1 noname 0.0000 40 H17 0.6376 6.1604 1.4621 H 1 noname 0.0000 41 H18 1.2063 4.9440 -2.4902 H 1 noname 0.0000 42 H19 -4.5922 2.2878 1.0293 H 1 noname 0.0000 43 H20 -4.3240 1.3184 -0.4392 H 1 noname 0.0000 44 H21 -3.0599 2.4321 0.1352 H 1 noname 0.0000 45 H22 0.8012 7.6010 -0.1862 H 1 noname 0.0000 @BOND 1 1 8 1 2 1 13 1 3 2 16 1 4 2 23 1 5 3 22 1 6 3 45 1 7 4 5 1 8 4 6 1 9 4 11 1 10 4 12 1 11 5 7 1 12 5 8 1 13 5 24 1 14 6 9 1 15 6 25 1 16 6 26 1 17 7 10 2 18 7 13 1 19 8 14 1 20 8 27 1 21 9 10 1 22 9 28 1 23 9 29 1 24 10 15 1 25 11 30 1 26 11 31 1 27 11 35 1 28 12 32 1 29 12 33 1 30 12 34 1 31 13 16 2 32 14 18 2 33 14 19 1 34 15 17 2 35 15 36 1 36 16 17 1 37 17 37 1 38 18 20 1 39 18 38 1 40 19 21 2 41 19 39 1 42 20 22 2 43 20 40 1 44 21 22 1 45 21 41 1 46 23 42 1 47 23 43 1 48 23 44 1 @SUBSTRUCTURE 1 noname 1