@MOLECULE 71587864 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 6.2857 0.5423 -9.8044 O.3 1 noname -0.2660 2 O2 5.7204 -1.4194 -11.6319 O.3 1 noname -0.2648 3 O3 3.7938 -0.7575 -5.7342 O.2 1 noname -0.2776 4 O4 -0.0127 -0.9402 0.0607 O.2 1 noname -0.2810 5 O5 -1.7039 -0.2240 -1.8870 O.3 1 noname -0.3194 6 N1 2.7291 -2.6684 -6.2324 N.3 1 noname -0.1397 7 N2 -1.3415 -1.4539 -1.6724 N.3 1 noname 0.0132 8 C1 1.0986 -2.8423 -2.4527 C.2 1 noname -0.0511 9 C2 2.1988 -2.7249 -5.0031 C.2 1 noname -0.0215 10 C3 4.0860 -1.5938 -7.8431 C.2 1 noname -0.0138 11 C4 0.5209 -2.9039 -1.1133 C.3 1 noname 0.0484 12 C5 2.3363 -2.2407 -2.6487 C.2 1 noname -0.0470 13 C6 0.4111 -3.3852 -3.5319 C.2 1 noname -0.0470 14 C7 2.8864 -2.1820 -3.9239 C.2 1 noname -0.0339 15 C8 0.9612 -3.3265 -4.8070 C.2 1 noname -0.0339 16 C9 3.5359 -1.6524 -6.5679 C.2 1 noname 0.0836 17 C10 4.9228 -0.5399 -8.1912 C.2 1 noname 0.0259 18 C11 5.4729 -0.4812 -9.4663 C.2 1 noname 0.0408 19 C12 3.7992 -2.5889 -8.7702 C.2 1 noname -0.0134 20 C13 5.1861 -1.4764 -10.3934 C.2 1 noname 0.0454 21 C14 4.3493 -2.5302 -10.0453 C.2 1 noname -0.0065 22 C15 -0.2934 -1.7148 -0.8793 C.2 1 noname 0.0849 23 C16 7.6296 0.2005 -9.4984 C.3 1 noname 0.0424 24 C17 4.8488 -0.6988 -12.4907 C.3 1 noname 0.0424 25 H1 -0.1026 -3.7939 -1.0272 H 1 noname 0.0411 26 H2 1.3208 -2.9477 -0.3742 H 1 noname 0.0411 27 H3 2.8408 -1.8423 -1.8568 H 1 noname 0.0626 28 H4 -0.4971 -3.8267 -3.3880 H 1 noname 0.0626 29 H5 3.7946 -1.7406 -4.0677 H 1 noname 0.0639 30 H6 0.4566 -3.7249 -5.5990 H 1 noname 0.0639 31 H7 2.5290 -3.3628 -6.8793 H 1 noname 0.1374 32 H8 5.1333 0.1903 -7.5108 H 1 noname 0.0659 33 H9 3.1851 -3.3622 -8.5148 H 1 noname 0.0631 34 H10 4.1388 -3.2605 -10.7257 H 1 noname 0.0651 35 H11 -1.8298 -2.1826 -2.0863 H 1 noname 0.1641 36 H12 8.2858 1.0269 -9.7713 H 1 noname 0.0535 37 H13 7.7199 0.0023 -8.4304 H 1 noname 0.0535 38 H14 7.9145 -0.6901 -10.0586 H 1 noname 0.0535 39 H15 5.2802 -0.6528 -13.4906 H 1 noname 0.0535 40 H16 3.8833 -1.2026 -12.5343 H 1 noname 0.0535 41 H17 4.7140 0.3122 -12.1062 H 1 noname 0.0535 42 H18 -1.2319 0.1233 -2.6725 H 1 noname 0.2380 @BOND 1 1 18 1 2 1 23 1 3 2 20 1 4 2 24 1 5 3 16 2 6 4 22 2 7 5 7 1 8 5 42 1 9 6 9 1 10 6 16 1 11 6 31 1 12 7 22 1 13 7 35 1 14 8 11 1 15 8 12 2 16 8 13 1 17 9 14 2 18 9 15 1 19 10 16 1 20 10 17 2 21 10 19 1 22 11 22 1 23 11 25 1 24 11 26 1 25 12 14 1 26 12 27 1 27 13 15 2 28 13 28 1 29 14 29 1 30 15 30 1 31 17 18 1 32 17 32 1 33 18 20 2 34 19 21 2 35 19 33 1 36 20 21 1 37 21 34 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1