@MOLECULE DB00907 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3476 -2.9848 -3.4643 O.2 1 noname -0.2582 2 C1 -0.7358 -3.4910 -2.4989 C.2 1 noname 0.0881 3 O2 -0.1547 -2.6953 -1.5760 O.3 1 noname -0.2045 4 C2 -0.6539 -4.8730 -2.3755 C.2 1 noname -0.0033 5 C3 -0.2383 -1.2834 -1.7020 C.3 1 noname 0.0828 6 C4 -1.2523 -5.6923 -3.3257 C.2 1 noname -0.0060 7 C5 0.0264 -5.4359 -1.3020 C.2 1 noname -0.0060 8 C6 -0.9599 -0.6871 -0.4410 C.3 1 noname 0.0874 9 C7 1.1839 -0.7017 -2.0371 C.3 1 noname -0.0095 10 C8 -1.1704 -7.0744 -3.2024 C.2 1 noname -0.0428 11 C9 0.1083 -6.8180 -1.1786 C.2 1 noname -0.0428 12 C10 -0.7406 -1.5643 0.7054 C.2 1 noname 0.1427 13 C11 -0.4713 0.7661 -0.0901 C.3 1 noname 0.0244 14 C12 1.4473 0.7308 -1.4323 C.3 1 noname 0.0122 15 C13 -0.4901 -7.6372 -2.1289 C.2 1 noname -0.0355 16 O3 -1.7154 -2.0855 1.2890 O.2 1 noname -0.2519 17 O4 0.5149 -1.8126 1.1349 O.3 1 noname -0.2076 18 N1 1.0123 0.7592 -0.0165 N.3 1 noname -0.2994 19 C14 -0.7344 1.8324 -1.1796 C.3 1 noname -0.0351 20 C15 0.5666 1.8616 -2.0093 C.3 1 noname -0.0359 21 C16 0.7282 -2.6657 2.2498 C.3 1 noname 0.0453 22 C17 1.4749 1.9961 0.6107 C.3 1 noname -0.0127 23 H1 -0.8798 -1.0920 -2.5623 H 1 noname 0.0619 24 H2 -1.7857 -5.2509 -4.1676 H 1 noname 0.0631 25 H3 0.4956 -4.7935 -0.5569 H 1 noname 0.0631 26 H4 -2.0352 -0.6718 -0.6186 H 1 noname 0.0452 27 H5 1.8979 -1.3666 -1.5509 H 1 noname 0.0309 28 H6 1.2054 -0.5769 -3.1197 H 1 noname 0.0309 29 H7 -1.6396 -7.7168 -3.9475 H 1 noname 0.0622 30 H8 0.6417 -7.2594 -0.3368 H 1 noname 0.0622 31 H9 -0.9699 1.0345 0.8413 H 1 noname 0.0476 32 H10 2.5101 0.9147 -1.5897 H 1 noname 0.0468 33 H11 -0.4259 -8.7210 -2.0321 H 1 noname 0.0622 34 H12 -1.5324 1.4631 -1.8237 H 1 noname 0.0283 35 H13 -0.8362 2.7984 -0.6850 H 1 noname 0.0283 36 H14 1.0673 2.8079 -1.8043 H 1 noname 0.0283 37 H15 0.3106 1.5912 -3.0337 H 1 noname 0.0283 38 H16 0.6668 -3.7055 1.9287 H 1 noname 0.0536 39 H17 1.7149 -2.4733 2.6711 H 1 noname 0.0536 40 H18 -0.0334 -2.4733 3.0055 H 1 noname 0.0536 41 H19 1.4354 1.8905 1.6949 H 1 noname 0.0394 42 H20 2.5007 2.1982 0.3025 H 1 noname 0.0394 43 H21 0.8335 2.8217 0.3025 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 18 1 19 13 19 1 20 14 20 1 21 14 18 1 22 17 21 1 23 18 22 1 24 19 20 1 25 5 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1