@MOLECULE 73425406 42 46 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4713 2.5474 -4.0552 O.3 1 noname 0.0000 2 O2 -2.8945 2.0212 -5.7256 O.3 1 noname 0.0000 3 N1 0.2526 2.8214 -0.2308 N.3 1 noname 0.0000 4 C1 -1.0724 2.1471 -0.3783 C.3 1 noname 0.0000 5 C2 1.3159 2.2404 -1.0941 C.3 1 noname 0.0000 6 C3 -1.5467 2.2808 -1.8037 C.2 1 noname 0.0000 7 C4 -2.0276 2.7010 0.7125 C.3 1 noname 0.0000 8 C5 0.9084 2.1017 -2.5826 C.3 1 noname 0.0000 9 C6 -0.5591 2.1068 -2.8398 C.2 1 noname 0.0000 10 C7 -2.9096 2.5551 -2.1253 C.2 1 noname 0.0000 11 C8 0.1098 4.2462 -0.5256 C.3 1 noname 0.0000 12 C9 0.7060 2.7164 1.1552 C.3 1 noname 0.0000 13 C10 -3.3927 3.0635 0.2747 C.2 1 noname 0.0000 14 C11 -3.8291 2.9931 -1.0951 C.2 1 noname 0.0000 15 C12 -0.9382 1.9924 -4.1959 C.2 1 noname 0.0000 16 C13 -3.2400 2.4189 -3.5058 C.2 1 noname 0.0000 17 C14 -2.3086 2.1244 -4.4998 C.2 1 noname 0.0000 18 C15 -4.2628 3.5469 1.2993 C.2 1 noname 0.0000 19 C16 -5.1597 3.4358 -1.4216 C.2 1 noname 0.0000 20 C17 -5.5844 3.9553 0.9444 C.2 1 noname 0.0000 21 C18 -4.2711 2.3600 -5.4594 C.3 1 noname 0.0000 22 C19 -6.0310 3.9050 -0.4083 C.2 1 noname 0.0000 23 H1 -0.9441 1.0709 -0.1627 H 1 noname 0.0000 24 H2 1.6074 1.2650 -0.7048 H 1 noname 0.0000 25 H3 2.2215 2.8420 -1.0161 H 1 noname 0.0000 26 H4 -2.0871 1.9915 1.5377 H 1 noname 0.0000 27 H5 -1.6099 3.6101 1.1451 H 1 noname 0.0000 28 H6 1.3466 1.1933 -2.9961 H 1 noname 0.0000 29 H7 1.3190 2.9229 -3.1700 H 1 noname 0.0000 30 H8 1.0765 4.7382 -0.4180 H 1 noname 0.0000 31 H9 1.6726 3.2091 1.2596 H 1 noname 0.0000 32 H10 -0.0194 3.1964 1.8121 H 1 noname 0.0000 33 H11 -0.6035 4.6911 0.1682 H 1 noname 0.0000 34 H12 -0.2500 4.3716 -1.5468 H 1 noname 0.0000 35 H13 0.8027 1.6653 1.4272 H 1 noname 0.0000 36 H14 -0.2475 1.8211 -4.9266 H 1 noname 0.0000 37 H15 -3.9456 3.5996 2.2673 H 1 noname 0.0000 38 H16 -5.4775 3.4113 -2.3905 H 1 noname 0.0000 39 H17 -6.2189 4.2881 1.6704 H 1 noname 0.0000 40 H18 -4.9180 1.5580 -5.8148 H 1 noname 0.0000 41 H19 -4.4752 3.3120 -5.9496 H 1 noname 0.0000 42 H20 -6.9760 4.2064 -0.6461 H 1 noname 0.0000 @BOND 1 1 16 1 2 1 21 1 3 2 17 1 4 2 21 1 5 3 4 1 6 3 5 1 7 3 11 1 8 3 12 1 9 4 6 1 10 4 7 1 11 4 23 1 12 5 8 1 13 5 24 1 14 5 25 1 15 6 9 1 16 6 10 2 17 7 13 1 18 7 26 1 19 7 27 1 20 8 9 1 21 8 28 1 22 8 29 1 23 9 15 2 24 10 14 1 25 10 16 1 26 11 30 1 27 11 33 1 28 11 34 1 29 12 31 1 30 12 32 1 31 12 35 1 32 13 14 1 33 13 18 2 34 14 19 2 35 15 17 1 36 15 36 1 37 16 17 2 38 18 20 1 39 18 37 1 40 19 22 1 41 19 38 1 42 20 22 2 43 20 39 1 44 21 40 1 45 21 41 1 46 22 42 1 @SUBSTRUCTURE 1 noname 1