@MOLECULE 111717 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 4.5589 -3.2053 6.0634 O.2 1 noname -0.2841 2 C1 4.4433 -2.2702 5.2419 C.2 1 noname 0.0431 3 N1 3.1254 -1.9248 4.6581 N.3 1 noname -0.0569 4 C2 5.6251 -1.4691 4.8197 C.2 1 noname 0.0443 5 C3 2.2134 -3.1035 4.5573 C.3 1 noname 0.0194 6 C4 2.4682 -0.7155 5.2512 C.3 1 noname 0.0194 7 N2 6.8703 -1.8329 5.3075 N.2 1 noname -0.2169 8 C5 5.5176 -0.3290 3.9600 C.2 1 noname 0.0119 9 C6 1.0102 -2.7378 3.6212 C.3 1 noname 0.0179 10 C7 1.2237 -0.3127 4.3933 C.3 1 noname 0.0179 11 C8 8.0481 -1.1602 5.0517 C.2 1 noname 0.0092 12 C9 6.7101 0.3943 3.6821 C.2 1 noname -0.0282 13 N3 0.9108 -1.3056 3.3747 N.3 1 noname -0.0882 14 C10 7.9664 -0.0068 4.2222 C.2 1 noname -0.0157 15 C11 0.6076 -0.8396 2.1260 C.2 1 noname 0.0564 16 N4 1.6697 -0.5207 1.3173 N.2 1 noname -0.2403 17 C12 -0.7401 -0.6201 1.7065 C.2 1 noname 0.0229 18 C13 1.4977 0.0524 0.0885 C.2 1 noname 0.0410 19 C14 -1.8186 -0.9105 2.4143 C.1 1 noname -0.0112 20 C15 -0.8785 -0.0200 0.4403 C.2 1 noname 0.0319 21 N5 0.2134 0.2971 -0.3156 N.2 1 noname -0.2610 22 C16 -2.8058 -1.1706 3.0542 C.1 1 noname -0.0264 23 C17 -2.2142 0.2685 -0.0739 C.3 1 noname 0.0469 24 C18 -3.8850 -1.4596 3.7640 C.2 1 noname -0.0258 25 C19 -2.6351 1.6741 0.3600 C.3 1 noname -0.0597 26 C20 -3.7654 -2.2124 4.9733 C.2 1 noname 0.0130 27 C21 -5.1842 -1.0279 3.3398 C.2 1 noname -0.0243 28 N6 -4.9253 -2.4842 5.6731 N.2 1 noname -0.2633 29 C22 -6.3674 -1.3210 4.0796 C.2 1 noname -0.0315 30 C23 -6.1817 -2.0739 5.2745 C.2 1 noname 0.0173 31 N7 -7.2458 -2.3895 6.0253 N.3 1 noname -0.1209 32 H1 2.7885 -3.8886 4.0664 H 1 noname 0.0449 33 H2 1.8166 -3.2643 5.5596 H 1 noname 0.0449 34 H3 2.1037 -1.0232 6.2312 H 1 noname 0.0449 35 H4 3.1964 0.0915 5.1692 H 1 noname 0.0449 36 H5 4.5628 -0.0228 3.5327 H 1 noname 0.0647 37 H6 1.2122 -3.1744 2.6431 H 1 noname 0.0448 38 H7 0.0931 -2.9922 4.1526 H 1 noname 0.0448 39 H8 0.3574 -0.3089 5.0549 H 1 noname 0.0448 40 H9 1.4875 0.5859 3.8356 H 1 noname 0.0448 41 H10 8.9852 -1.5178 5.4785 H 1 noname 0.0839 42 H11 6.6601 1.2748 3.0415 H 1 noname 0.0623 43 H12 8.8652 0.5687 4.0009 H 1 noname 0.0638 44 H13 2.3496 0.3040 -0.5432 H 1 noname 0.1062 45 H14 -2.1229 0.2728 -1.1600 H 1 noname 0.0329 46 H15 -2.8828 -0.4407 0.4141 H 1 noname 0.0329 47 H16 -2.6514 1.7287 1.4485 H 1 noname 0.0234 48 H17 -1.9242 2.4027 -0.0297 H 1 noname 0.0234 49 H18 -3.6294 1.8921 -0.0297 H 1 noname 0.0234 50 H19 -2.8093 -2.5717 5.3539 H 1 noname 0.0853 51 H20 -5.2759 -0.4539 2.4177 H 1 noname 0.0637 52 H21 -7.3530 -0.9901 3.7521 H 1 noname 0.0656 53 H22 -7.8955 -1.6699 6.3083 H 1 noname 0.1257 54 H23 -7.3980 -3.3470 6.3083 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 14 43 1 47 18 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 29 52 1 56 31 53 1 57 31 54 1 @SUBSTRUCTURE 1 noname 1