@MOLECULE DB07388 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3791 -5.2762 1.7010 O.2 1 noname -0.2519 2 C1 -3.4565 -4.5025 2.0366 C.2 1 noname 0.0511 3 O2 -3.0381 -4.4674 3.3196 O.3 1 noname -0.2003 4 N1 -2.8827 -3.7079 1.1228 N.3 1 noname -0.0284 5 C2 -3.9478 -4.7552 4.3712 C.3 1 noname 0.0549 6 C3 -1.7788 -2.7891 1.5493 C.3 1 noname 0.0096 7 C4 -3.3628 -3.7647 -0.2898 C.3 1 noname 0.0096 8 C5 -3.2248 -4.6465 5.7152 C.3 1 noname -0.0409 9 C6 -0.9444 -2.1691 0.3845 C.3 1 noname -0.0239 10 C7 -3.2279 -2.3943 -0.9864 C.3 1 noname -0.0239 11 C8 -1.7639 -1.8211 -0.9092 C.3 1 noname 0.0152 12 N2 -1.0434 -2.1341 -2.1294 N.3 1 noname -0.1072 13 C9 -1.5449 -1.6153 -3.2777 C.2 1 noname 0.0206 14 N3 -1.7633 -0.2481 -3.3566 N.2 1 noname -0.2788 15 C10 -2.0613 -2.4855 -4.2796 C.2 1 noname -0.0427 16 C11 -2.5248 0.3622 -4.3262 C.2 1 noname -0.0107 17 C12 -2.8705 -1.8764 -5.2925 C.2 1 noname -0.0442 18 C13 -3.1183 -0.4766 -5.3091 C.2 1 noname -0.0668 19 C14 -3.4560 -2.7147 -6.3346 C.3 1 noname 0.0010 20 H1 -4.7006 -3.9680 4.3281 H 1 noname 0.0570 21 H2 -4.2387 -5.7958 4.2275 H 1 noname 0.0570 22 H3 -2.2844 -1.9580 2.0411 H 1 noname 0.0437 23 H4 -1.0944 -3.4218 2.1144 H 1 noname 0.0437 24 H5 -2.6892 -4.4503 -0.8040 H 1 noname 0.0437 25 H6 -4.4280 -3.9883 -0.2317 H 1 noname 0.0437 26 H7 -3.0185 -5.6457 6.0986 H 1 noname 0.0254 27 H8 -2.2866 -4.1081 5.5805 H 1 noname 0.0254 28 H9 -3.8541 -4.1081 6.4239 H 1 noname 0.0254 29 H10 -0.5769 -1.2164 0.7656 H 1 noname 0.0296 30 H11 -0.2396 -2.9455 0.0869 H 1 noname 0.0296 31 H12 -3.4337 -2.5768 -2.0411 H 1 noname 0.0296 32 H13 -3.8586 -1.7102 -0.4186 H 1 noname 0.0296 33 H14 -1.8308 -0.7332 -0.9059 H 1 noname 0.0469 34 H15 -0.2095 -2.7018 -2.1784 H 1 noname 0.1299 35 H16 -1.8496 -3.5547 -4.2718 H 1 noname 0.0658 36 H17 -2.6504 1.4449 -4.3163 H 1 noname 0.0839 37 H18 -3.7632 -0.0465 -6.0754 H 1 noname 0.0641 38 H19 -3.3127 -3.7647 -6.0795 H 1 noname 0.0279 39 H20 -4.5221 -2.5027 -6.4152 H 1 noname 0.0279 40 H21 -2.9703 -2.5027 -7.2871 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 15 35 1 37 16 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 @SUBSTRUCTURE 1 noname 1