@MOLECULE 71481187 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 3.4566 -1.1175 0.4027 O.3 1 noname -0.1889 2 O2 3.9912 -3.5948 -1.4681 O.3 1 noname -0.2001 3 O3 3.7035 -4.5845 0.5345 O.2 1 noname -0.2423 4 O4 1.5444 -2.3064 0.4496 O.2 1 noname -0.2485 5 N1 0.0199 0.0237 0.1065 N.3 1 noname 0.0221 6 N2 0.7796 2.0485 -0.0924 N.2 1 noname -0.2257 7 C1 4.2304 -2.2954 0.5763 C.3 1 noname 0.1636 8 C2 5.7159 -1.9303 0.6047 C.3 1 noname -0.0102 9 C3 4.9753 -2.2242 1.9109 C.3 1 noname -0.0102 10 C4 3.9614 -3.5507 -0.1191 C.2 1 noname 0.1562 11 C5 2.1101 -1.1964 0.3477 C.2 1 noname 0.1052 12 C6 1.3527 -0.0433 0.1777 C.2 1 noname -0.0053 13 C7 -0.8654 -1.0704 0.1913 C.3 1 noname -0.0004 14 C8 -1.2361 -1.2894 1.5864 C.2 1 noname -0.0472 15 C9 1.8423 1.2495 0.0510 C.2 1 noname 0.0592 16 C10 -2.1220 -0.7744 -0.6298 C.3 1 noname -0.0419 17 C11 -0.3333 1.3052 -0.0592 C.2 1 noname -0.0152 18 C12 3.1678 -4.5170 -2.1667 C.3 1 noname 0.0454 19 C13 -0.9496 -2.5037 2.1992 C.2 1 noname -0.0570 20 C14 -1.8756 -0.2837 2.3017 C.2 1 noname -0.0570 21 C15 -1.3025 -2.7122 3.5274 C.2 1 noname -0.0603 22 C16 -2.2285 -0.4922 3.6299 C.2 1 noname -0.0603 23 C17 -1.9419 -1.7065 4.2427 C.2 1 noname -0.0668 24 H1 5.8275 -0.8527 0.4849 H 1 noname 0.0303 25 H2 6.4245 -2.6848 0.2631 H 1 noname 0.0303 26 H3 4.7352 -1.2862 2.4114 H 1 noname 0.0303 27 H4 5.4465 -3.0952 2.3665 H 1 noname 0.0303 28 H5 -0.3779 -1.9635 -0.1996 H 1 noname 0.0557 29 H6 2.8216 1.5344 0.0645 H 1 noname 0.0862 30 H7 -2.8065 -1.6202 -0.5642 H 1 noname 0.0253 31 H8 -2.6095 0.1187 -0.2389 H 1 noname 0.0253 32 H9 -1.8453 -0.6109 -1.6714 H 1 noname 0.0253 33 H10 -1.2876 1.6550 -0.1452 H 1 noname 0.1015 34 H11 2.4919 -3.9731 -2.8265 H 1 noname 0.0536 35 H12 2.5869 -5.0995 -1.4516 H 1 noname 0.0536 36 H13 3.7926 -5.1862 -2.7581 H 1 noname 0.0536 37 H14 -0.4803 -3.2417 1.6743 H 1 noname 0.0626 38 H15 -2.0858 0.6073 1.8520 H 1 noname 0.0626 39 H16 -1.0922 -3.6033 3.9771 H 1 noname 0.0622 40 H17 -2.6977 0.2458 4.1549 H 1 noname 0.0622 41 H18 -2.2009 -1.8595 5.2174 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 11 1 3 2 10 1 4 2 18 1 5 3 10 2 6 4 11 2 7 5 12 1 8 5 13 1 9 5 17 1 10 6 15 1 11 6 17 2 12 7 8 1 13 7 9 1 14 7 10 1 15 8 9 1 16 8 24 1 17 8 25 1 18 9 26 1 19 9 27 1 20 11 12 1 21 12 15 2 22 13 14 1 23 13 16 1 24 13 28 1 25 14 19 2 26 14 20 1 27 15 29 1 28 16 30 1 29 16 31 1 30 16 32 1 31 17 33 1 32 18 34 1 33 18 35 1 34 18 36 1 35 19 21 1 36 19 37 1 37 20 22 2 38 20 38 1 39 21 23 2 40 21 39 1 41 22 23 1 42 22 40 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1