@MOLECULE 91865040 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5747 -1.1117 -0.8646 O.3 1 noname -0.2008 2 O2 -1.7867 0.9261 0.0707 O.2 1 noname -0.2578 3 N1 1.0663 -2.0572 -1.2904 N.3 1 noname -0.3008 4 C1 0.1969 -2.6306 -0.2643 C.3 1 noname 0.0295 5 C2 -0.7855 -1.5647 0.2255 C.3 1 noname 0.1053 6 C3 2.0050 -3.0757 -1.7585 C.3 1 noname -0.0045 7 C4 1.8097 -0.9319 -0.7261 C.3 1 noname -0.0045 8 C5 -1.6537 -2.1373 1.2502 C.2 1 noname -0.0415 9 C6 2.7195 -0.3319 -1.7999 C.3 1 noname -0.0524 10 C7 1.2270 -4.2534 -2.3490 C.3 1 noname -0.0524 11 C8 -2.1655 -1.3289 2.2585 C.2 1 noname -0.0484 12 C9 -1.9685 -3.4908 1.2174 C.2 1 noname -0.0484 13 C10 -2.0456 0.1535 -0.8772 C.2 1 noname 0.0892 14 C11 -2.9921 -1.8740 3.2340 C.2 1 noname -0.0582 15 C12 -2.7951 -4.0358 2.1930 C.2 1 noname -0.0582 16 C13 -3.3069 -3.2274 3.2013 C.2 1 noname -0.0610 17 C14 -2.8181 0.5969 -1.9442 C.2 1 noname -0.0033 18 C15 -3.3029 1.8996 -1.9572 C.2 1 noname -0.0059 19 C16 -3.1060 -0.2623 -2.9983 C.2 1 noname -0.0059 20 C17 -4.0755 2.3430 -3.0242 C.2 1 noname -0.0428 21 C18 -3.8785 0.1811 -4.0653 C.2 1 noname -0.0428 22 C19 -4.3633 1.4838 -4.0783 C.2 1 noname -0.0354 23 H1 -0.3573 -3.4696 -0.6850 H 1 noname 0.0461 24 H2 0.8027 -2.9783 0.5724 H 1 noname 0.0461 25 H3 -0.2312 -0.7257 0.6462 H 1 noname 0.0675 26 H4 2.6108 -3.4234 -0.9218 H 1 noname 0.0427 27 H5 2.6532 -2.6483 -2.5235 H 1 noname 0.0427 28 H6 1.1098 -0.1726 -0.3772 H 1 noname 0.0427 29 H7 2.4155 -1.2796 0.1106 H 1 noname 0.0427 30 H8 3.2737 0.5071 -1.3792 H 1 noname 0.0243 31 H9 2.1137 0.0158 -2.6367 H 1 noname 0.0243 32 H10 1.9269 -5.0127 -2.6980 H 1 noname 0.0243 33 H11 0.5788 -4.6808 -1.5840 H 1 noname 0.0243 34 H12 0.6212 -3.9057 -3.1858 H 1 noname 0.0243 35 H13 3.4193 -1.0912 -2.1489 H 1 noname 0.0243 36 H14 -1.9345 -0.3357 2.2825 H 1 noname 0.0626 37 H15 -1.5930 -4.0840 0.4775 H 1 noname 0.0626 38 H16 -3.3676 -1.2808 3.9739 H 1 noname 0.0622 39 H17 -3.0261 -5.0290 2.1689 H 1 noname 0.0622 40 H18 -3.9135 -3.6274 3.9172 H 1 noname 0.0622 41 H19 -3.0917 2.5301 -1.1837 H 1 noname 0.0631 42 H20 -2.7502 -1.2182 -2.9887 H 1 noname 0.0631 43 H21 -4.4312 3.2989 -3.0338 H 1 noname 0.0622 44 H22 -4.0898 -0.4494 -4.8388 H 1 noname 0.0622 45 H23 -4.9303 1.8092 -4.8613 H 1 noname 0.0622 @BOND 1 5 1 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 6 1 6 3 7 1 7 4 5 1 8 4 23 1 9 4 24 1 10 5 8 1 11 5 25 1 12 6 10 1 13 6 26 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 11 2 19 8 12 1 20 9 30 1 21 9 31 1 22 9 35 1 23 10 32 1 24 10 33 1 25 10 34 1 26 11 14 1 27 11 36 1 28 12 15 2 29 12 37 1 30 13 17 1 31 14 16 2 32 14 38 1 33 15 16 1 34 15 39 1 35 16 40 1 36 17 18 2 37 17 19 1 38 18 20 1 39 18 41 1 40 19 21 2 41 19 42 1 42 20 22 2 43 20 43 1 44 21 22 1 45 21 44 1 46 22 45 1 @SUBSTRUCTURE 1 noname 1