@MOLECULE 174357 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 4.8663 3.5488 -1.0049 O.3 1 noname -0.3783 2 C1 3.7763 3.8177 -0.0784 C.3 1 noname 0.0625 3 C2 4.5286 2.8122 -2.2233 C.3 1 noname 0.0600 4 C3 3.0651 2.4915 0.3419 C.3 1 noname 0.0380 5 C4 3.5028 1.6578 -2.0090 C.3 1 noname 0.0299 6 N1 3.4266 1.3966 -0.5876 N.3 1 noname -0.0528 7 C5 3.3751 2.3311 1.8488 C.3 1 noname -0.0468 8 C6 3.7661 0.1279 -0.2064 C.2 1 noname 0.0954 9 N2 4.8978 -0.4871 -0.6512 N.2 1 noname -0.2298 10 N3 2.9630 -0.5504 0.6452 N.2 1 noname -0.2365 11 C7 5.2620 -1.7086 -0.1923 C.2 1 noname 0.0527 12 C8 3.2231 -1.7953 1.1012 C.2 1 noname 0.0574 13 N4 6.4205 -2.2736 -0.6028 N.2 1 noname -0.1975 14 C9 4.4442 -2.4133 0.7388 C.2 1 noname -0.0065 15 N5 2.2677 -2.3014 1.9377 N.3 1 noname -0.0852 16 C10 6.8682 -3.4843 -0.1469 C.2 1 noname 0.0324 17 C11 4.8860 -3.6668 1.2464 C.2 1 noname -0.0120 18 C12 2.3516 -2.2600 3.4127 C.3 1 noname 0.0365 19 C13 1.0807 -2.8051 1.2815 C.3 1 noname 0.0284 20 C14 8.0154 -3.9398 -0.8305 C.2 1 noname 0.0276 21 C15 6.1164 -4.2281 0.8071 C.2 1 noname -0.0040 22 C16 0.9610 -1.9743 4.0765 C.3 1 noname 0.0625 23 C17 3.3636 -1.2762 4.0341 C.3 1 noname -0.0469 24 C18 -0.1719 -2.0619 1.8231 C.3 1 noname 0.0599 25 C19 9.1400 -3.1574 -1.0967 C.2 1 noname 0.0613 26 C20 8.0839 -5.1218 -1.5694 C.2 1 noname 0.0172 27 O2 -0.0738 -1.4939 3.1694 O.3 1 noname -0.3783 28 O3 9.7617 -3.7476 -2.1409 O.3 1 noname -0.3595 29 C21 9.1463 -4.9213 -2.4446 C.2 1 noname 0.0435 30 H1 4.2518 4.2351 0.8092 H 1 noname 0.0582 31 H2 3.0602 4.4135 -0.6444 H 1 noname 0.0582 32 H3 4.0471 3.5507 -2.8643 H 1 noname 0.0580 33 H4 5.4665 2.3509 -2.5325 H 1 noname 0.0580 34 H5 1.9835 2.4360 0.2191 H 1 noname 0.0493 35 H6 2.5157 2.0168 -2.3003 H 1 noname 0.0459 36 H7 3.9074 0.7509 -2.4583 H 1 noname 0.0459 37 H8 3.4265 1.2712 2.0983 H 1 noname 0.0247 38 H9 4.3304 2.8044 2.0756 H 1 noname 0.0247 39 H10 2.5870 2.8044 2.4343 H 1 noname 0.0247 40 H11 4.2778 -4.2005 1.9768 H 1 noname 0.0632 41 H12 2.7319 -3.2695 3.5688 H 1 noname 0.0492 42 H13 1.1972 -2.5446 0.2295 H 1 noname 0.0459 43 H14 1.0055 -3.8510 1.5789 H 1 noname 0.0459 44 H15 6.4683 -5.1879 1.1855 H 1 noname 0.0645 45 H16 0.5774 -2.9299 4.4340 H 1 noname 0.0582 46 H17 1.1056 -1.1496 4.7744 H 1 noname 0.0582 47 H18 3.3051 -1.3330 5.1211 H 1 noname 0.0247 48 H19 4.3709 -1.5381 3.7102 H 1 noname 0.0247 49 H20 3.1301 -0.2619 3.7102 H 1 noname 0.0247 50 H21 -0.3151 -1.1926 1.1812 H 1 noname 0.0580 51 H22 -0.9595 -2.8103 1.9106 H 1 noname 0.0580 52 H23 9.4711 -2.2540 -0.5846 H 1 noname 0.0907 53 H24 7.4496 -6.0040 -1.4825 H 1 noname 0.0651 54 H25 9.4523 -5.5873 -3.2514 H 1 noname 0.0900 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 29 1 34 2 30 1 35 2 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 7 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 19 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 29 54 1 @SUBSTRUCTURE 1 noname 1