@MOLECULE 111751 53 56 1 SMALL USER_CHARGES @ATOM 1 N1 -1.4195 -1.6792 1.1209 N.2 1 noname -0.2403 2 C1 -2.2505 -2.5577 1.7623 C.2 1 noname 0.0564 3 C2 -0.6842 -2.0728 0.0482 C.2 1 noname 0.0410 4 N2 -3.0368 -2.0421 2.7355 N.3 1 noname -0.0882 5 C3 -2.3370 -3.9254 1.3667 C.2 1 noname 0.0229 6 N3 -0.7867 -3.3688 -0.3756 N.2 1 noname -0.2610 7 C4 -2.6892 -2.1622 4.1390 C.3 1 noname 0.0178 8 C5 -4.1750 -1.2725 2.2913 C.3 1 noname 0.0178 9 C6 -3.0848 -4.8020 1.9670 C.1 1 noname -0.0112 10 C7 -1.5709 -4.2981 0.2399 C.2 1 noname 0.0319 11 C8 -2.5973 -0.7277 4.7467 C.3 1 noname 0.0164 12 C9 -3.8112 0.1831 2.7022 C.3 1 noname 0.0164 13 C10 -3.7747 -5.5842 2.5387 C.1 1 noname -0.0264 14 C11 -1.6188 -5.6685 -0.2615 C.3 1 noname 0.0469 15 N4 -3.5388 0.2312 4.1311 N.3 1 noname -0.1338 16 C12 -4.5283 -6.4228 3.1713 C.2 1 noname -0.0258 17 C13 -0.2172 -6.2799 -0.2096 C.3 1 noname -0.0597 18 C14 -4.1942 1.2228 4.8435 C.2 1 noname -0.0345 19 C15 -5.5542 -5.9708 4.0462 C.2 1 noname 0.0130 20 C16 -4.3425 -7.8332 2.9956 C.2 1 noname -0.0243 21 C17 -4.0711 2.6376 4.5628 C.2 1 noname -0.0681 22 C18 -5.0716 0.7706 5.8802 C.2 1 noname -0.0681 23 N5 -6.3256 -6.9179 4.6841 N.2 1 noname -0.2633 24 C19 -5.1526 -8.8032 3.6660 C.2 1 noname -0.0315 25 C20 -4.8709 3.5924 5.2898 C.2 1 noname -0.0650 26 C21 -5.8586 1.6994 6.6043 C.2 1 noname -0.0650 27 C22 -6.1572 -8.2850 4.5217 C.2 1 noname 0.0173 28 C23 -5.7566 3.0901 6.2858 C.2 1 noname -0.0919 29 N6 -6.9577 -9.1304 5.1849 N.3 1 noname -0.1209 30 H1 -0.0282 -1.3660 -0.4599 H 1 noname 0.1062 31 H2 -3.5265 -2.6783 4.6086 H 1 noname 0.0448 32 H3 -1.6939 -2.6060 4.1609 H 1 noname 0.0448 33 H4 -4.1991 -1.3414 1.2037 H 1 noname 0.0448 34 H5 -5.0312 -1.6059 2.8776 H 1 noname 0.0448 35 H6 -2.9135 -0.8024 5.7871 H 1 noname 0.0448 36 H7 -1.6067 -0.3427 4.5044 H 1 noname 0.0448 37 H8 -2.8712 0.4437 2.2156 H 1 noname 0.0448 38 H9 -4.6938 0.8046 2.5509 H 1 noname 0.0448 39 H10 -2.2455 -6.2218 0.4379 H 1 noname 0.0329 40 H11 -1.9069 -5.5941 -1.3102 H 1 noname 0.0329 41 H12 0.0836 -6.4111 0.8298 H 1 noname 0.0234 42 H13 -0.2242 -7.2478 -0.7108 H 1 noname 0.0234 43 H14 0.4874 -5.6163 -0.7108 H 1 noname 0.0234 44 H15 -5.7465 -4.9130 4.2254 H 1 noname 0.0853 45 H16 -3.5553 -8.1813 2.3268 H 1 noname 0.0637 46 H17 -3.3734 2.9854 3.8010 H 1 noname 0.0639 47 H18 -5.1412 -0.2904 6.1203 H 1 noname 0.0639 48 H19 -5.0125 -9.8759 3.5325 H 1 noname 0.0656 49 H20 -4.8078 4.6625 5.0922 H 1 noname 0.0623 50 H21 -6.5287 1.3513 7.3903 H 1 noname 0.0623 51 H22 -6.3826 3.7996 6.8270 H 1 noname 0.0622 52 H23 -7.8945 -8.8477 5.4349 H 1 noname 0.1257 53 H24 -6.6242 -10.0505 5.4349 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 24 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 3 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 28 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1