@MOLECULE 70639908 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7985 -0.8965 -1.4473 O.3 1 noname -0.3878 2 O2 3.0887 0.1555 -4.6630 O.3 1 noname -0.2774 3 N1 0.0267 -2.3849 0.5275 N.3 1 noname -0.2997 4 C1 -1.3826 -0.2375 -0.2407 C.3 1 noname 0.0844 5 C2 -2.5112 -0.4606 0.8434 C.3 1 noname -0.0222 6 C3 -1.3150 1.3197 -0.5024 C.3 1 noname -0.0222 7 C4 0.0377 -0.8991 0.1036 C.3 1 noname 0.0633 8 C5 -3.5013 0.6205 1.3263 C.3 1 noname -0.0505 9 C6 -1.4094 2.1608 0.7954 C.3 1 noname -0.0505 10 C7 -2.7531 1.9643 1.5681 C.3 1 noname -0.0531 11 C8 0.9574 -0.6825 -1.0995 C.2 1 noname -0.0575 12 C9 1.4166 -2.9230 0.7209 C.3 1 noname -0.0129 13 C10 -0.7714 -2.8192 1.7353 C.3 1 noname -0.0129 14 C11 1.8131 0.4406 -1.1985 C.2 1 noname -0.0419 15 C12 0.9271 -1.5663 -2.2101 C.2 1 noname -0.0419 16 C13 2.5161 0.7277 -2.3908 C.2 1 noname -0.0280 17 C14 1.6615 -1.3071 -3.3845 C.2 1 noname -0.0280 18 C15 2.4283 -0.1315 -3.5025 C.2 1 noname 0.0001 19 C16 2.2668 0.9062 -5.5623 C.3 1 noname 0.0423 20 H1 -2.1170 1.5991 -1.2030 H 1 noname 0.0296 21 H2 -0.3943 1.6295 -0.9998 H 1 noname 0.0296 22 H3 -3.1309 -1.2896 0.5844 H 1 noname 0.0296 23 H4 -1.9967 -0.5947 1.7646 H 1 noname 0.0296 24 H5 0.4793 -0.3143 0.9242 H 1 noname 0.0548 25 H6 -1.3039 3.2069 0.5228 H 1 noname 0.0267 26 H7 -0.5579 1.9183 1.4385 H 1 noname 0.0267 27 H8 -4.3413 0.7158 0.6231 H 1 noname 0.0267 28 H9 -3.9268 0.2944 2.2954 H 1 noname 0.0267 29 H10 -3.4546 2.7596 1.2851 H 1 noname 0.0266 30 H11 -2.5245 2.0644 2.6408 H 1 noname 0.0266 31 H12 -2.6797 -0.5323 -1.6479 H 1 noname 0.2109 32 H13 1.4052 -3.9958 0.9645 H 1 noname 0.0394 33 H14 1.9379 -2.3597 1.5109 H 1 noname 0.0394 34 H15 2.0416 -2.8826 -0.1743 H 1 noname 0.0394 35 H16 -0.5525 -3.8441 2.0973 H 1 noname 0.0394 36 H17 -1.8275 -2.7762 1.5764 H 1 noname 0.0394 37 H18 -0.5339 -2.1294 2.5452 H 1 noname 0.0394 38 H19 1.9180 1.0895 -0.4190 H 1 noname 0.0627 39 H20 0.3778 -2.4163 -2.1826 H 1 noname 0.0627 40 H21 3.0441 1.5892 -2.4561 H 1 noname 0.0650 41 H22 1.6309 -1.9767 -4.1465 H 1 noname 0.0650 42 H23 2.8247 1.1166 -6.4747 H 1 noname 0.0535 43 H24 1.3748 0.3295 -5.8066 H 1 noname 0.0535 44 H25 1.9749 1.8445 -5.0904 H 1 noname 0.0535 @BOND 1 1 4 1 2 1 31 1 3 2 18 1 4 2 19 1 5 3 7 1 6 3 12 1 7 3 13 1 8 4 5 1 9 4 6 1 10 4 7 1 11 5 8 1 12 5 22 1 13 5 23 1 14 6 9 1 15 6 20 1 16 6 21 1 17 7 11 1 18 7 24 1 19 8 10 1 20 8 27 1 21 8 28 1 22 9 10 1 23 9 25 1 24 9 26 1 25 10 29 1 26 10 30 1 27 11 14 2 28 11 15 1 29 12 32 1 30 12 33 1 31 12 34 1 32 13 35 1 33 13 36 1 34 13 37 1 35 14 16 1 36 14 38 1 37 15 17 2 38 15 39 1 39 16 18 2 40 16 40 1 41 17 18 1 42 17 41 1 43 19 42 1 44 19 43 1 45 19 44 1 @SUBSTRUCTURE 1 noname 1