@MOLECULE 91617495 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 2.6154 0.0904 1.0716 S.3 1 noname -0.1316 2 O1 0.9041 4.6345 -0.2478 O.2 1 noname -0.2938 3 O2 -1.9221 1.1307 0.7125 O.2 1 noname -0.2864 4 O3 -1.7938 -2.2453 1.7218 O.3 1 noname -0.2134 5 O4 0.1403 -3.3633 2.0076 O.2 1 noname -0.2489 6 N1 6.2460 3.7943 -0.3019 N.3 1 noname -0.3250 7 N2 0.8367 2.6657 1.0805 N.3 1 noname -0.0685 8 N3 0.1081 -0.3344 0.3878 N.3 1 noname -0.0432 9 C1 2.7905 4.3137 1.2593 C.3 1 noname 0.0462 10 C2 5.2620 4.3120 0.6440 C.3 1 noname 0.0170 11 C3 4.5704 4.4116 3.1539 C.3 1 noname -0.0384 12 C4 4.1812 6.4937 1.5419 C.3 1 noname -0.0384 13 C5 3.8679 3.7350 0.2918 C.3 1 noname -0.0210 14 C6 3.1448 3.8526 2.7204 C.3 1 noname -0.0363 15 C7 2.7809 5.8999 1.1990 C.3 1 noname -0.0363 16 C8 5.6288 3.8737 2.1180 C.3 1 noname -0.0321 17 C9 5.2030 5.8784 0.5089 C.3 1 noname -0.0321 18 C10 4.5625 5.9881 2.9999 C.3 1 noname -0.0474 19 C11 1.4492 3.9204 0.6214 C.2 1 noname 0.0442 20 C12 0.4590 1.7562 -0.0153 C.3 1 noname 0.1134 21 C13 1.2674 0.4446 -0.1183 C.3 1 noname 0.0887 22 C14 0.3581 -0.9729 1.7335 C.3 1 noname 0.1181 23 C15 -0.7278 0.8946 0.4288 C.2 1 noname 0.0603 24 C16 1.8454 -1.3227 1.9353 C.3 1 noname 0.0376 25 C17 2.1872 -1.2574 3.4252 C.3 1 noname -0.0486 26 C18 2.1898 -2.6365 1.2308 C.3 1 noname -0.0486 27 C19 -0.4485 -2.2752 1.8296 C.2 1 noname 0.1448 28 H1 4.8298 4.1071 4.1679 H 1 noname 0.0304 29 H2 4.1642 7.5817 1.4788 H 1 noname 0.0304 30 H3 3.6140 3.9994 -0.7347 H 1 noname 0.0296 31 H4 3.8764 2.6481 0.3734 H 1 noname 0.0296 32 H5 2.3854 4.2191 3.4112 H 1 noname 0.0280 33 H6 3.1547 2.7646 2.7846 H 1 noname 0.0280 34 H7 2.0410 6.2856 1.9002 H 1 noname 0.0280 35 H8 2.5144 6.2225 0.1925 H 1 noname 0.0280 36 H9 5.6714 2.7860 2.1736 H 1 noname 0.0288 37 H10 6.6101 4.2665 2.3842 H 1 noname 0.0288 38 H11 4.9005 6.1446 -0.5039 H 1 noname 0.0288 39 H12 6.1898 6.2867 0.7273 H 1 noname 0.0288 40 H13 3.8741 6.4206 3.7260 H 1 noname 0.0272 41 H14 5.5496 6.3689 3.2621 H 1 noname 0.0272 42 H15 7.1683 4.1715 -0.0747 H 1 noname 0.1189 43 H16 5.9874 4.0746 -1.2501 H 1 noname 0.1189 44 H17 0.2378 2.1975 -0.9941 H 1 noname 0.0592 45 H18 0.6946 2.4562 2.0168 H 1 noname 0.1319 46 H19 1.5235 0.1546 -1.1383 H 1 noname 0.0611 47 H20 0.0656 -0.3427 2.5820 H 1 noname 0.0595 48 H21 1.7218 -3.4663 1.7605 H 1 noname 0.0245 49 H22 1.8216 -2.6062 0.2053 H 1 noname 0.0245 50 H23 3.2712 -2.7729 1.2247 H 1 noname 0.0245 51 H24 1.7276 -2.1007 3.9406 H 1 noname 0.0245 52 H25 1.8083 -0.3252 3.8443 H 1 noname 0.0245 53 H26 3.2689 -1.2997 3.5520 H 1 noname 0.0245 54 H27 -2.2728 -3.0151 1.3497 H 1 noname 0.2213 @BOND 1 1 21 1 2 1 24 1 3 2 19 2 4 3 23 2 5 4 27 1 6 4 54 1 7 5 27 2 8 6 10 1 9 6 42 1 10 6 43 1 11 7 19 1 12 20 7 1 13 7 45 1 14 8 21 1 15 8 22 1 16 8 23 1 17 9 13 1 18 9 14 1 19 9 15 1 20 9 19 1 21 10 13 1 22 10 16 1 23 10 17 1 24 11 14 1 25 11 16 1 26 11 18 1 27 11 28 1 28 12 15 1 29 12 17 1 30 12 18 1 31 12 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 20 21 1 45 20 23 1 46 20 44 1 47 21 46 1 48 22 24 1 49 22 27 1 50 22 47 1 51 24 25 1 52 24 26 1 53 25 51 1 54 25 52 1 55 25 53 1 56 26 48 1 57 26 49 1 58 26 50 1 @SUBSTRUCTURE 1 noname 1