@MOLECULE 127424 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 6.6576 -0.1676 1.5820 O.2 1 noname -0.2509 2 C1 5.4493 0.1475 1.6373 C.2 1 noname 0.1315 3 N1 4.8372 1.0296 0.7959 N.3 1 noname -0.0966 4 N2 4.5692 -0.3377 2.5377 N.3 1 noname -0.1028 5 C2 3.5449 1.1110 1.1800 C.2 1 noname 0.0661 6 C3 5.3999 1.7218 -0.3389 C.3 1 noname 0.0260 7 C4 3.4065 0.2776 2.2930 C.2 1 noname 0.0538 8 C5 4.8237 -1.3001 3.5362 C.3 1 noname 0.0008 9 C6 2.4338 1.8191 0.6617 C.2 1 noname 0.0541 10 C7 5.7492 3.2262 -0.0457 C.3 1 noname -0.0237 11 C8 6.4328 0.9100 -1.1945 C.3 1 noname -0.0237 12 C9 2.1996 0.1897 3.0110 C.2 1 noname 0.0380 13 N3 2.4304 2.5295 -0.4982 N.2 1 noname -0.2180 14 C10 1.2191 1.7250 1.4130 C.2 1 noname 0.0266 15 C11 7.0941 3.7287 -0.6495 C.3 1 noname -0.0002 16 C12 7.8857 1.2510 -0.7621 C.3 1 noname -0.0002 17 N4 1.1605 0.9462 2.5417 N.2 1 noname -0.2298 18 C13 1.3029 3.1553 -0.9649 C.2 1 noname 0.0258 19 C14 0.0636 2.3910 0.9700 C.2 1 noname 0.0047 20 N5 8.1969 2.7162 -0.7098 N.3 1 noname -0.3008 21 C15 1.3688 3.8455 -2.1920 C.2 1 noname -0.0312 22 C16 0.1001 3.1160 -0.2250 C.2 1 noname -0.0029 23 C17 9.1140 3.0587 -1.7957 C.3 1 noname 0.0215 24 C18 2.6095 4.4455 -2.6048 C.2 1 noname 0.0183 25 C19 0.2086 3.9568 -3.0454 C.2 1 noname -0.0189 26 C20 9.7083 4.4457 -1.5429 C.3 1 noname 0.0559 27 N6 2.6171 5.1103 -3.8098 N.2 1 noname -0.2592 28 C21 0.2446 4.6568 -4.2802 C.2 1 noname -0.0270 29 O2 10.5991 4.7783 -2.5976 O.3 1 noname -0.3949 30 C22 1.4998 5.2242 -4.6242 C.2 1 noname 0.0324 31 N7 1.6093 5.8949 -5.7791 N.3 1 noname -0.1027 32 C23 2.5813 5.2760 -6.5917 C.3 1 noname -0.0073 33 C24 1.9953 7.2252 -5.5152 C.3 1 noname -0.0073 34 H1 4.5063 1.7216 -0.9632 H 1 noname 0.0477 35 H2 4.7160 -2.2991 3.1138 H 1 noname 0.0404 36 H3 5.8383 -1.1725 3.9136 H 1 noname 0.0404 37 H4 4.1135 -1.1725 4.3532 H 1 noname 0.0404 38 H5 4.9745 3.8108 -0.5419 H 1 noname 0.0296 39 H6 5.8753 3.2942 1.0348 H 1 noname 0.0296 40 H7 6.2796 -0.1423 -0.9553 H 1 noname 0.0296 41 H8 6.3286 1.2559 -2.2229 H 1 noname 0.0296 42 H9 2.0749 -0.4379 3.8934 H 1 noname 0.0857 43 H10 6.8872 3.9735 -1.6913 H 1 noname 0.0431 44 H11 7.4631 4.4984 0.0284 H 1 noname 0.0431 45 H12 7.9888 0.9051 0.2664 H 1 noname 0.0431 46 H13 8.5383 0.8528 -1.5390 H 1 noname 0.0431 47 H14 -0.8576 2.3455 1.5509 H 1 noname 0.0646 48 H15 -0.7905 3.6395 -0.5726 H 1 noname 0.0646 49 H16 9.9287 2.3367 -1.7395 H 1 noname 0.0454 50 H17 8.5029 3.1219 -2.6960 H 1 noname 0.0454 51 H18 3.5256 4.3973 -2.0162 H 1 noname 0.0847 52 H19 -0.7317 3.4940 -2.7456 H 1 noname 0.0631 53 H20 8.9007 5.1752 -1.6034 H 1 noname 0.0576 54 H21 10.3265 4.3901 -0.6469 H 1 noname 0.0576 55 H22 -0.6321 4.7522 -4.9208 H 1 noname 0.0656 56 H23 10.9366 3.9734 -2.9972 H 1 noname 0.2100 57 H24 3.3313 4.7983 -5.9613 H 1 noname 0.0398 58 H25 2.1039 4.5249 -7.2210 H 1 noname 0.0398 59 H26 3.0600 6.0262 -7.2210 H 1 noname 0.0398 60 H27 2.0411 7.3832 -4.4377 H 1 noname 0.0398 61 H28 2.9762 7.4123 -5.9520 H 1 noname 0.0398 62 H29 1.2667 7.9083 -5.9520 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 1 33 27 30 2 34 28 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 29 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1