@MOLECULE 130240 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 -7.1734 8.1751 -2.1645 O.3 1 noname -0.3546 2 C1 -7.7516 9.2422 -1.5544 C.2 1 noname 0.1318 3 C2 -7.7335 7.0804 -1.6088 C.2 1 noname 0.0272 4 N1 -8.6630 8.8633 -0.6305 N.2 1 noname -0.2007 5 N2 -7.4541 10.5183 -1.8348 N.3 1 noname -0.0643 6 C3 -8.6597 7.5299 -0.6582 C.2 1 noname 0.0438 7 C4 -7.4715 5.7193 -1.8957 C.2 1 noname 0.0022 8 C5 -9.4218 6.6145 0.0880 C.2 1 noname 0.0109 9 C6 -8.2529 4.8086 -1.1425 C.2 1 noname -0.0264 10 C7 -9.2437 5.2117 -0.1560 C.2 1 noname -0.0205 11 C8 -10.0782 4.2722 0.5762 C.2 1 noname -0.0269 12 C9 -9.9166 2.8674 0.3283 C.2 1 noname 0.0069 13 C10 -11.0866 4.6511 1.5444 C.2 1 noname -0.0360 14 C11 -10.7218 1.9631 1.0211 C.2 1 noname 0.0591 15 C12 -11.8967 3.7293 2.2575 C.2 1 noname -0.0091 16 N3 -10.5547 0.6669 0.7632 N.2 1 noname -0.2421 17 C13 -11.6963 2.3496 1.9867 C.2 1 noname 0.0171 18 C14 -11.2480 -0.2988 1.3940 C.2 1 noname 0.0495 19 N4 -12.4243 1.3723 2.6151 N.2 1 noname -0.2344 20 N5 -10.8443 -1.5353 1.0516 N.3 1 noname -0.0893 21 C15 -12.2404 0.0436 2.3523 C.2 1 noname 0.0117 22 C16 -9.7205 -2.1038 1.6776 C.3 1 noname 0.0307 23 C17 -11.3618 -2.1967 -0.0833 C.3 1 noname 0.0071 24 C18 -9.6809 -3.4886 1.0365 C.3 1 noname 0.0685 25 C19 -10.5587 -3.4796 -0.2146 C.3 1 noname -0.0124 26 O2 -10.1770 -4.4503 1.9560 O.3 1 noname -0.3916 27 H1 -6.4901 10.8006 -1.9405 H 1 noname 0.1278 28 H2 -8.1938 11.1978 -1.9405 H 1 noname 0.1278 29 H3 -6.7332 5.4006 -2.6316 H 1 noname 0.0651 30 H4 -10.1287 6.9808 0.8325 H 1 noname 0.0652 31 H5 -8.0839 3.7484 -1.3308 H 1 noname 0.0630 32 H6 -9.1843 2.4883 -0.3845 H 1 noname 0.0652 33 H7 -11.2479 5.7090 1.7519 H 1 noname 0.0629 34 H8 -12.6396 4.0657 2.9807 H 1 noname 0.0646 35 H9 -12.8471 -0.6964 2.8741 H 1 noname 0.0873 36 H10 -8.8496 -1.5297 1.3612 H 1 noname 0.0462 37 H11 -9.9548 -2.1987 2.7379 H 1 noname 0.0462 38 H12 -12.3941 -2.4532 0.1543 H 1 noname 0.0436 39 H13 -11.1420 -1.5576 -0.9385 H 1 noname 0.0436 40 H14 -8.6606 -3.8004 0.8130 H 1 noname 0.0614 41 H15 -11.2527 -4.3174 -0.1466 H 1 noname 0.0306 42 H16 -9.9081 -3.3800 -1.0834 H 1 noname 0.0306 43 H17 -10.0201 -4.1461 2.8529 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 24 22 1 28 23 25 1 29 24 26 1 30 24 25 1 31 5 27 1 32 5 28 1 33 7 29 1 34 8 30 1 35 9 31 1 36 12 32 1 37 13 33 1 38 15 34 1 39 21 35 1 40 22 36 1 41 22 37 1 42 23 38 1 43 23 39 1 44 24 40 1 45 25 41 1 46 25 42 1 47 26 43 1 @SUBSTRUCTURE 1 noname 1