@MOLECULE 86278182 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.1708 0.6417 0.4372 O.3 1 noname -0.2006 2 O2 3.6073 -0.4908 -0.8766 O.2 1 noname -0.2578 3 N1 1.9221 3.1750 -0.4949 N.3 1 noname -0.3034 4 C1 1.5550 2.1040 -1.4223 C.3 1 noname 0.0405 5 C2 1.2455 0.7835 -0.6422 C.3 1 noname 0.1084 6 C3 0.3757 2.5810 -2.3247 C.3 1 noname -0.0306 7 C4 -1.0229 2.5187 -1.6515 C.3 1 noname 0.0097 8 C5 -0.1378 0.6369 -0.1193 C.2 1 noname -0.0454 9 C6 -1.2008 1.4835 -0.6108 C.2 1 noname -0.0443 10 C7 -0.4049 -0.3849 0.8423 C.2 1 noname -0.0499 11 C8 -2.5193 1.3386 -0.0882 C.2 1 noname -0.0617 12 C9 2.2059 4.3956 -1.2478 C.3 1 noname -0.0132 13 C10 0.8166 3.4189 0.4302 C.3 1 noname -0.0132 14 C11 -1.7342 -0.5366 1.3350 C.2 1 noname -0.0661 15 C12 -2.7791 0.3222 0.8820 C.2 1 noname -0.0624 16 C13 3.3369 -0.0107 0.2454 C.2 1 noname 0.0893 17 C14 4.2371 -0.1487 1.2955 C.2 1 noname -0.0033 18 C15 5.4378 -0.8205 1.0980 C.2 1 noname -0.0059 19 C16 3.9364 0.3852 2.5432 C.2 1 noname -0.0059 20 C17 6.3379 -0.9584 2.1482 C.2 1 noname -0.0428 21 C18 4.8366 0.2472 3.5934 C.2 1 noname -0.0428 22 C19 6.0373 -0.4245 3.3959 C.2 1 noname -0.0354 23 H1 2.4664 1.9718 -2.0238 H 1 noname 0.0497 24 H2 1.3931 -0.0671 -1.3051 H 1 noname 0.0678 25 H3 0.3626 1.9964 -3.2446 H 1 noname 0.0287 26 H4 0.5687 3.5990 -2.6632 H 1 noname 0.0287 27 H5 -1.7897 2.3998 -2.4170 H 1 noname 0.0316 28 H6 -1.2461 3.4672 -1.1630 H 1 noname 0.0316 29 H7 0.3428 -0.9959 1.1709 H 1 noname 0.0626 30 H8 -3.2693 1.9539 -0.4036 H 1 noname 0.0625 31 H9 2.4793 5.1933 -0.5571 H 1 noname 0.0394 32 H10 1.3197 4.6899 -1.8102 H 1 noname 0.0394 33 H11 1.0900 4.2165 1.1209 H 1 noname 0.0394 34 H12 -0.0695 3.7131 -0.1322 H 1 noname 0.0394 35 H13 3.0301 4.2138 -1.9375 H 1 noname 0.0394 36 H14 0.6050 2.5088 0.9915 H 1 noname 0.0394 37 H15 -1.9398 -1.2659 2.0177 H 1 noname 0.0622 38 H16 -3.7219 0.2096 1.2546 H 1 noname 0.0622 39 H17 5.6584 -1.2122 0.1824 H 1 noname 0.0631 40 H18 3.0553 0.8782 2.6882 H 1 noname 0.0631 41 H19 7.2190 -1.4514 2.0032 H 1 noname 0.0622 42 H20 4.6160 0.6390 4.5090 H 1 noname 0.0622 43 H21 6.6978 -0.5258 4.1665 H 1 noname 0.0622 @BOND 1 5 1 1 2 1 16 1 3 2 16 2 4 4 3 1 5 3 12 1 6 3 13 1 7 4 5 1 8 4 6 1 9 4 23 1 10 5 8 1 11 5 24 1 12 6 7 1 13 6 25 1 14 6 26 1 15 7 9 1 16 7 27 1 17 7 28 1 18 8 9 1 19 8 10 2 20 9 11 2 21 10 14 1 22 10 29 1 23 11 15 1 24 11 30 1 25 12 31 1 26 12 32 1 27 12 35 1 28 13 33 1 29 13 34 1 30 13 36 1 31 14 15 2 32 14 37 1 33 15 38 1 34 16 17 1 35 17 18 2 36 17 19 1 37 18 20 1 38 18 39 1 39 19 21 2 40 19 40 1 41 20 22 2 42 20 41 1 43 21 22 1 44 21 42 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1