@MOLECULE DB07137 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 3.6360 1.3856 -1.4150 O.2 1 noname -0.2519 2 C1 3.5545 0.2926 -2.0161 C.2 1 noname 0.1764 3 N1 2.3462 -0.4039 -2.0420 N.2 1 noname -0.1158 4 C2 4.7780 -0.2859 -2.7254 C.3 1 noname 0.0625 5 C3 1.3106 -0.0581 -1.3589 C.2 1 noname 0.1033 6 C4 5.1243 -1.6894 -2.3392 C.2 1 noname -0.0677 7 C5 5.8920 0.7617 -2.5131 C.3 1 noname -0.0494 8 N2 0.1742 -0.6531 -1.4186 N.2 1 noname -0.1355 9 C6 1.2223 0.9654 -0.4978 C.2 1 noname 0.0757 10 C7 5.0698 -2.6525 -3.3930 C.2 1 noname -0.0534 11 C8 5.4259 -2.0616 -0.9864 C.2 1 noname -0.0534 12 N3 -0.6097 -0.0803 -0.6633 N.2 1 noname -0.1578 13 C9 -0.0147 0.8894 -0.0556 C.2 1 noname 0.0721 14 C10 5.3415 -4.0196 -3.0979 C.2 1 noname -0.0508 15 C11 5.6972 -3.4201 -0.6837 C.2 1 noname -0.0508 16 C12 -0.5654 1.7854 0.9366 C.3 1 noname 0.0033 17 C13 5.6896 -4.3795 -1.7523 C.2 1 noname -0.0275 18 C14 0.2122 1.8163 2.2656 C.3 1 noname -0.0441 19 C15 -1.1020 1.0463 2.1663 C.3 1 noname -0.0441 20 N4 6.2415 -5.6019 -1.5199 N.3 1 noname 0.0184 21 C16 7.5620 -5.7375 -1.5339 C.2 1 noname -0.0293 22 C17 5.5994 -6.8478 -1.2693 C.3 1 noname 0.0313 23 O2 8.4037 -4.7537 -1.7909 O.3 1 noname -0.2529 24 N5 7.9210 -6.9374 -1.2680 N.2 1 noname -0.2185 25 C18 6.8156 -7.7539 -1.0374 C.3 1 noname 0.0565 26 H1 4.5865 -0.4659 -3.7832 H 1 noname 0.0451 27 H2 6.0512 0.9115 -1.4453 H 1 noname 0.0242 28 H3 6.8153 0.4083 -2.9721 H 1 noname 0.0242 29 H4 5.5959 1.7050 -2.9721 H 1 noname 0.0242 30 H5 1.9837 1.6943 -0.2200 H 1 noname 0.0682 31 H6 4.8238 -2.3477 -4.4102 H 1 noname 0.0626 32 H7 5.4488 -1.3155 -0.1921 H 1 noname 0.0626 33 H8 5.2843 -4.7729 -3.8837 H 1 noname 0.0639 34 H9 5.9061 -3.7190 0.3435 H 1 noname 0.0639 35 H10 -0.9284 2.5207 0.2185 H 1 noname 0.0369 36 H11 1.1147 1.2061 2.2997 H 1 noname 0.0273 37 H12 0.1679 2.7552 2.8176 H 1 noname 0.0273 38 H13 -1.9571 1.5096 2.6585 H 1 noname 0.0273 39 H14 -1.0104 -0.0395 2.1406 H 1 noname 0.0273 40 H15 5.0362 -6.7463 -0.3416 H 1 noname 0.0459 41 H16 5.0905 -7.1453 -2.1861 H 1 noname 0.0459 42 H17 8.7223 -4.3813 -0.9655 H 1 noname 0.2209 43 H18 6.8584 -8.0339 0.0151 H 1 noname 0.0529 44 H19 6.8405 -8.5245 -1.8079 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 8 12 2 12 9 13 2 13 10 14 1 14 11 15 2 15 12 13 1 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 1 22 18 19 1 23 20 21 1 24 20 22 1 25 21 23 1 26 21 24 2 27 22 25 1 28 24 25 1 29 4 26 1 30 7 27 1 31 7 28 1 32 7 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1