@MOLECULE 245541 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.5521 -2.6629 1.9258 O.2 1 noname -0.2510 2 C1 1.5440 -1.4192 2.0505 C.2 1 noname 0.1303 3 N1 1.7295 -0.5447 1.0303 N.3 1 noname -0.1045 4 N2 1.3502 -0.7726 3.2141 N.3 1 noname -0.1055 5 C2 1.6486 0.6958 1.5662 C.2 1 noname 0.0298 6 C3 1.9626 -0.8550 -0.3646 C.3 1 noname 0.0279 7 C4 1.4452 0.5257 2.9389 C.2 1 noname 0.0323 8 C5 1.0971 -1.3543 4.4733 C.3 1 noname 0.0008 9 C6 1.7191 1.9995 1.0385 C.2 1 noname 0.0153 10 C7 3.4727 -0.7151 -0.7813 C.3 1 noname -0.0129 11 C8 1.1149 -2.0297 -0.9637 C.3 1 noname -0.0129 12 C9 1.3859 1.6173 3.8234 C.2 1 noname 0.0272 13 C10 1.6992 3.1017 1.9620 C.2 1 noname 0.0433 14 C11 1.7632 2.2873 -0.3353 C.2 1 noname -0.0088 15 C12 3.9154 -1.7880 -1.8130 C.3 1 noname 0.0482 16 C13 2.0104 -3.2926 -1.0421 C.3 1 noname 0.0482 17 N3 1.5376 2.8482 3.2834 N.2 1 noname -0.2396 18 C14 1.7956 4.4670 1.6064 C.2 1 noname -0.0072 19 C15 1.8265 3.6524 -0.7579 C.2 1 noname -0.0314 20 O2 3.3401 -3.1189 -1.6294 O.3 1 noname -0.3811 21 C16 1.8668 4.7128 0.2217 C.2 1 noname -0.0253 22 C17 1.8361 3.9674 -2.1639 C.2 1 noname -0.0131 23 C18 2.4282 3.1149 -3.1499 C.2 1 noname 0.0195 24 C19 1.2513 5.1596 -2.7021 C.2 1 noname 0.0195 25 N4 2.4233 3.4165 -4.4799 N.2 1 noname -0.2336 26 N5 1.2780 5.4541 -4.0338 N.2 1 noname -0.2336 27 C20 1.8570 4.5860 -4.9289 C.2 1 noname 0.0804 28 N6 1.8695 4.8793 -6.2363 N.3 1 noname -0.0809 29 H1 1.4560 0.0002 -0.8120 H 1 noname 0.0478 30 H2 1.1154 -2.4403 4.3822 H 1 noname 0.0404 31 H3 1.8626 -1.0361 5.1810 H 1 noname 0.0404 32 H4 0.1175 -1.0361 4.8302 H 1 noname 0.0404 33 H5 3.5611 0.2433 -1.2930 H 1 noname 0.0306 34 H6 4.0572 -0.9087 0.1181 H 1 noname 0.0306 35 H7 0.3211 -2.2504 -0.2500 H 1 noname 0.0306 36 H8 0.8655 -1.7564 -1.9890 H 1 noname 0.0306 37 H9 1.2268 1.5124 4.8966 H 1 noname 0.0857 38 H10 1.7486 1.4703 -1.0567 H 1 noname 0.0636 39 H11 3.5362 -1.4641 -2.7822 H 1 noname 0.0566 40 H12 4.9854 -1.9369 -1.6685 H 1 noname 0.0566 41 H13 2.2126 -3.5904 -0.0132 H 1 noname 0.0566 42 H14 1.5097 -3.9829 -1.7209 H 1 noname 0.0566 43 H15 1.8138 5.2693 2.3440 H 1 noname 0.0645 44 H16 1.9553 5.7505 -0.1000 H 1 noname 0.0629 45 H17 2.9122 2.1790 -2.8708 H 1 noname 0.0847 46 H18 0.7559 5.8871 -2.0591 H 1 noname 0.0847 47 H19 0.9996 4.9898 -6.7374 H 1 noname 0.1273 48 H20 2.7489 4.9898 -6.7207 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 6 29 1 34 8 30 1 35 8 31 1 36 8 32 1 37 10 33 1 38 10 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 18 43 1 48 21 44 1 49 23 45 1 50 24 46 1 51 28 47 1 52 28 48 1 @SUBSTRUCTURE 1 noname 1