@MOLECULE 73335005 42 45 1 SMALL USER_CHARGES @ATOM 1 S1 1.9371 1.9906 -0.2368 S.3 1 noname -0.0724 2 N1 -1.7307 -0.9384 0.6538 N.3 1 noname -0.1346 3 N2 -3.7723 -2.7498 1.2232 N.3 1 noname -0.3037 4 N3 0.0125 -2.1351 0.3649 N.3 1 noname -0.0214 5 N4 2.3924 -0.6351 -0.3572 N.2 1 noname -0.2152 6 C1 -2.2118 -0.8727 2.0072 C.3 1 noname 0.0168 7 C2 -2.5425 -1.2656 -0.4815 C.3 1 noname 0.0168 8 C3 -3.5495 -1.6390 2.1967 C.3 1 noname 0.0112 9 C4 -3.2177 -2.6300 -0.1718 C.3 1 noname 0.0112 10 C5 -0.4442 -0.8859 0.4181 C.2 1 noname -0.1278 11 C6 0.2266 0.2665 0.2118 C.2 1 noname 0.0047 12 C7 -5.1995 -3.0595 1.1553 C.3 1 noname -0.0132 13 C8 1.5378 0.3014 -0.1314 C.2 1 noname 0.0434 14 C9 1.1411 -2.7008 0.0045 C.2 1 noname 0.0095 15 C10 -0.3686 1.5350 0.3189 C.2 1 noname -0.0019 16 C11 2.3174 -1.9625 -0.3263 C.2 1 noname -0.0049 17 C12 0.3776 2.7114 0.1399 C.2 1 noname 0.0012 18 C13 1.0736 -4.1256 0.0005 C.2 1 noname -0.0477 19 C14 3.5000 -2.6952 -0.6415 C.2 1 noname -0.0206 20 C15 -0.0215 4.1124 0.2372 C.3 1 noname -0.0333 21 C16 2.2675 -4.8206 -0.3279 C.2 1 noname -0.0578 22 C17 3.4668 -4.1205 -0.6368 C.2 1 noname -0.0725 23 H1 -3.3094 -0.5021 -0.6120 H 1 noname 0.0448 24 H2 -1.9577 -1.3321 -1.3990 H 1 noname 0.0448 25 H3 -2.3465 0.1701 2.2946 H 1 noname 0.0448 26 H4 -1.4232 -1.2745 2.6434 H 1 noname 0.0448 27 H5 -4.3813 -0.9367 2.1431 H 1 noname 0.0443 28 H6 -3.6405 -2.0210 3.2135 H 1 noname 0.0443 29 H7 -4.0115 -2.8152 -0.8955 H 1 noname 0.0443 30 H8 -2.4552 -3.4038 -0.2599 H 1 noname 0.0443 31 H9 -5.3620 -3.8701 0.4449 H 1 noname 0.0394 32 H10 -5.7480 -2.1756 0.8298 H 1 noname 0.0394 33 H11 -5.5525 -3.3637 2.1407 H 1 noname 0.0394 34 H12 -0.7239 -2.7413 0.1885 H 1 noname 0.1352 35 H13 -1.3640 1.6029 0.5313 H 1 noname 0.0639 36 H14 0.2101 -4.6209 0.2226 H 1 noname 0.0640 37 H15 4.3637 -2.2026 -0.8689 H 1 noname 0.0645 38 H16 0.1498 4.6063 -0.7192 H 1 noname 0.0285 39 H17 -1.0796 4.1718 0.4924 H 1 noname 0.0285 40 H18 0.5671 4.6049 1.0111 H 1 noname 0.0285 41 H19 2.2652 -5.8405 -0.3425 H 1 noname 0.0623 42 H20 4.3135 -4.6447 -0.8576 H 1 noname 0.0623 @BOND 1 1 13 1 2 1 17 1 3 2 6 1 4 2 7 1 5 2 10 1 6 3 8 1 7 3 9 1 8 3 12 1 9 4 10 1 10 4 14 1 11 4 34 1 12 5 13 2 13 5 16 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 23 1 19 7 24 1 20 8 27 1 21 8 28 1 22 9 29 1 23 9 30 1 24 10 11 2 25 11 13 1 26 11 15 1 27 12 31 1 28 12 32 1 29 12 33 1 30 14 16 1 31 14 18 2 32 15 17 2 33 15 35 1 34 16 19 2 35 17 20 1 36 18 21 1 37 18 36 1 38 19 22 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 22 2 44 21 41 1 45 22 42 1 @SUBSTRUCTURE 1 noname 1