@MOLECULE DB07303 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 3.5253 0.9023 -1.7436 O.3 1 noname -0.2687 2 C1 2.2058 1.0205 -2.0031 C.2 1 noname 0.0368 3 C2 3.7476 -0.2414 -0.9320 C.3 1 noname 0.0424 4 C3 1.5894 0.4172 -3.1314 C.2 1 noname 0.0229 5 C4 1.3213 1.7599 -1.1672 C.2 1 noname -0.0008 6 N1 0.2441 0.5428 -3.3858 N.2 1 noname -0.2425 7 C5 -0.0905 1.9295 -1.3796 C.2 1 noname 0.0022 8 C6 -0.6028 1.2635 -2.5657 C.2 1 noname -0.0060 9 C7 -0.8870 2.7281 -0.4180 C.2 1 noname -0.0365 10 C8 -2.2882 2.8820 -0.6309 C.2 1 noname -0.0344 11 C9 -0.3708 3.3965 0.7693 C.2 1 noname -0.0426 12 C10 -3.0902 3.6261 0.2742 C.2 1 noname -0.0429 13 C11 -1.1503 4.1693 1.6947 C.2 1 noname -0.0537 14 C12 -2.5359 4.2676 1.4148 C.2 1 noname -0.0477 15 C13 -4.4495 3.7717 -0.1166 C.3 1 noname 0.0252 16 N2 -5.3413 2.7903 0.3952 N.3 1 noname -0.1309 17 C14 -6.6829 2.8532 0.1594 C.2 1 noname -0.0161 18 C15 -7.5052 1.8411 0.7404 C.2 1 noname 0.0078 19 C16 -7.3321 3.8694 -0.6215 C.2 1 noname -0.0534 20 N3 -8.8610 1.9120 0.5107 N.2 1 noname -0.2742 21 N4 -6.9769 0.8581 1.4822 N.3 1 noname -0.1171 22 C17 -8.7293 3.9284 -0.8483 C.2 1 noname -0.0650 23 C18 -9.4830 2.8868 -0.2379 C.2 1 noname -0.0414 24 H1 3.6924 0.0426 0.1190 H 1 noname 0.0535 25 H2 2.9869 -0.9922 -1.1459 H 1 noname 0.0535 26 H3 4.7341 -0.6526 -1.1459 H 1 noname 0.0535 27 H4 2.1773 -0.1706 -3.8363 H 1 noname 0.0867 28 H5 1.7619 2.2360 -0.2912 H 1 noname 0.0657 29 H6 -1.6546 1.3059 -2.8488 H 1 noname 0.0845 30 H7 -2.7551 2.4221 -1.5019 H 1 noname 0.0632 31 H8 0.6943 3.3108 0.9844 H 1 noname 0.0629 32 H9 -0.7123 4.6568 2.5657 H 1 noname 0.0622 33 H10 -3.1800 4.8407 2.0817 H 1 noname 0.0626 34 H11 -4.7772 4.7167 0.3166 H 1 noname 0.0482 35 H12 -4.4575 3.6361 -1.1981 H 1 noname 0.0482 36 H13 -5.0075 2.0153 0.9502 H 1 noname 0.1286 37 H14 -6.7215 4.6508 -1.0739 H 1 noname 0.0640 38 H15 -7.5483 0.0736 1.7617 H 1 noname 0.1258 39 H16 -6.0074 0.9016 1.7617 H 1 noname 0.1258 40 H17 -9.1892 4.7149 -1.4465 H 1 noname 0.0639 41 H18 -10.5663 2.8341 -0.3466 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 14 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 18 21 1 23 19 22 2 24 20 23 2 25 22 23 1 26 3 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 5 28 1 31 8 29 1 32 10 30 1 33 11 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 19 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 23 41 1 @SUBSTRUCTURE 1 noname 1