@MOLECULE 72941754 45 47 1 SMALL USER_CHARGES @ATOM 1 N1 -1.7191 -1.0861 0.7949 N.3 1 noname -0.0204 2 N2 -2.2220 -4.9323 2.8920 N.3 1 noname -0.3194 3 C1 -2.2002 -1.9466 1.8924 C.3 1 noname 0.0119 4 C2 -1.0099 -2.7109 2.6208 C.3 1 noname -0.0181 5 C3 -1.1771 0.1563 1.1057 C.2 1 noname -0.0348 6 C4 -1.7138 -1.5674 -0.5078 C.2 1 noname -0.0348 7 C5 0.8164 -1.7536 -0.5274 C.3 1 noname 0.0119 8 C6 1.1775 -0.3751 0.0911 C.3 1 noname 0.0119 9 C7 0.1839 0.4855 0.8234 C.2 1 noname -0.0555 10 C8 -0.5059 -1.8997 -1.1983 C.2 1 noname -0.0555 11 C9 -1.4075 -3.8979 3.5752 C.3 1 noname -0.0013 12 C10 0.0055 -1.8212 3.4114 C.3 1 noname -0.0600 13 C11 -2.9513 -1.7865 -1.1715 C.2 1 noname -0.0607 14 C12 -1.9468 1.0596 1.8978 C.2 1 noname -0.0607 15 C13 -0.5575 -2.4594 -2.4915 C.2 1 noname -0.0660 16 C14 0.7515 1.6300 1.4434 C.2 1 noname -0.0660 17 C15 -2.9869 -2.3484 -2.4566 C.2 1 noname -0.0704 18 C16 -1.3509 2.1643 2.5226 C.2 1 noname -0.0704 19 C17 -1.7992 -2.6792 -3.1260 C.2 1 noname -0.0857 20 C18 0.0070 2.4405 2.3100 C.2 1 noname -0.0857 21 C19 -2.5366 -6.0848 3.7685 C.3 1 noname -0.0164 22 H1 -2.8799 -2.7033 1.4827 H 1 noname 0.0442 23 H2 -2.7942 -1.3773 2.6222 H 1 noname 0.0442 24 H3 -0.4503 -3.2017 1.8091 H 1 noname 0.0326 25 H4 1.6858 0.2084 -0.6763 H 1 noname 0.0320 26 H5 1.9434 -0.6282 0.8398 H 1 noname 0.0320 27 H6 0.8946 -2.5171 0.2430 H 1 noname 0.0320 28 H7 1.6205 -2.0384 -1.2127 H 1 noname 0.0320 29 H8 -1.9161 -3.4755 4.4464 H 1 noname 0.0431 30 H9 -0.4647 -4.3582 3.9141 H 1 noname 0.0431 31 H10 0.7632 -2.4492 3.8812 H 1 noname 0.0234 32 H11 -0.5013 -1.2831 4.1993 H 1 noname 0.0234 33 H12 0.5783 -1.1097 2.8149 H 1 noname 0.0234 34 H13 -2.9488 0.8990 2.0564 H 1 noname 0.0639 35 H14 -3.8302 -1.5183 -0.7138 H 1 noname 0.0639 36 H15 1.7529 1.8274 1.3266 H 1 noname 0.0626 37 H16 0.3006 -2.7376 -2.9845 H 1 noname 0.0626 38 H17 -1.7269 -5.2615 2.0607 H 1 noname 0.1219 39 H18 -3.8903 -2.5186 -2.9168 H 1 noname 0.0623 40 H19 -1.8882 2.7706 3.1411 H 1 noname 0.0623 41 H20 -1.8282 -3.0799 -4.0641 H 1 noname 0.0622 42 H21 0.4587 3.2049 2.8044 H 1 noname 0.0622 43 H22 -3.1341 -6.8094 3.2154 H 1 noname 0.0391 44 H23 -3.0973 -5.7386 4.6367 H 1 noname 0.0391 45 H24 -1.6097 -6.5542 4.0981 H 1 noname 0.0391 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 2 11 1 5 2 21 1 6 2 38 1 7 3 4 1 8 3 22 1 9 3 23 1 10 4 11 1 11 4 12 1 12 4 24 1 13 5 9 1 14 5 14 2 15 6 10 1 16 6 13 2 17 7 8 1 18 7 10 1 19 7 27 1 20 7 28 1 21 8 9 1 22 8 25 1 23 8 26 1 24 9 16 2 25 10 15 2 26 11 29 1 27 11 30 1 28 12 31 1 29 12 32 1 30 12 33 1 31 13 17 1 32 13 35 1 33 14 18 1 34 14 34 1 35 15 19 1 36 15 37 1 37 16 20 1 38 16 36 1 39 17 19 2 40 17 39 1 41 18 20 2 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 @SUBSTRUCTURE 1 noname 1