@MOLECULE 111698 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 1.2889 0.6671 -0.3364 O.2 1 noname -0.2947 2 C1 0.6047 1.6761 -0.0604 C.2 1 noname 0.0404 3 N1 0.8988 3.0736 -0.3968 N.3 1 noname -0.0784 4 C2 -0.7272 1.7223 0.7049 C.3 1 noname 0.0476 5 C3 -0.3978 3.5520 -0.8813 C.3 1 noname 0.0037 6 C4 -1.5539 0.4201 0.4371 C.3 1 noname -0.0259 7 C5 -0.4121 2.1301 2.1880 C.3 1 noname -0.0259 8 C6 -1.4433 2.8994 0.0319 C.3 1 noname -0.0261 9 C7 -2.3790 -0.0253 1.6742 C.3 1 noname 0.0055 10 C8 -0.8609 1.1169 3.2865 C.3 1 noname 0.0055 11 N2 -1.4798 -0.1102 2.7961 N.3 1 noname -0.0899 12 C9 -1.2629 -1.3713 3.3365 C.2 1 noname 0.0563 13 N3 -2.3311 -2.2044 3.5815 N.2 1 noname -0.2405 14 C10 0.0652 -1.8425 3.5973 C.2 1 noname 0.0226 15 C11 -2.1971 -3.4901 4.0277 C.2 1 noname 0.0409 16 C12 1.1260 -1.1032 3.4278 C.1 1 noname -0.0112 17 C13 0.1869 -3.1787 4.0408 C.2 1 noname 0.0318 18 N4 -0.9311 -3.9435 4.2320 N.2 1 noname -0.2612 19 C14 2.0636 -0.3885 3.2722 C.1 1 noname -0.0264 20 C15 1.5086 -3.7442 4.2954 C.3 1 noname 0.0469 21 C16 3.0742 0.3727 3.1136 C.2 1 noname -0.0258 22 C17 1.7286 -4.9557 3.3873 C.3 1 noname -0.0597 23 C18 3.0867 1.6721 3.7011 C.2 1 noname 0.0130 24 C19 4.1920 -0.0949 2.3466 C.2 1 noname -0.0243 25 N5 4.2091 2.4474 3.4992 N.2 1 noname -0.2633 26 C20 5.3430 0.7336 2.1549 C.2 1 noname -0.0315 27 C21 5.3092 2.0239 2.7609 C.2 1 noname 0.0173 28 N6 6.3583 2.8450 2.6162 N.3 1 noname -0.1209 29 H1 1.7705 3.5772 -0.3156 H 1 noname 0.1309 30 H2 -0.4206 4.6288 -0.7137 H 1 noname 0.0433 31 H3 -0.5258 3.1543 -1.8880 H 1 noname 0.0433 32 H4 -2.2821 0.6735 -0.3334 H 1 noname 0.0290 33 H5 -0.8269 -0.3725 0.2604 H 1 noname 0.0290 34 H6 0.6753 2.1633 2.2560 H 1 noname 0.0290 35 H7 -0.9974 3.0309 2.3729 H 1 noname 0.0290 36 H8 -2.2262 2.4878 -0.6051 H 1 noname 0.0290 37 H9 -1.6963 3.6193 0.8102 H 1 noname 0.0290 38 H10 -3.0863 0.7672 1.9184 H 1 noname 0.0435 39 H11 -2.7362 -1.0404 1.5010 H 1 noname 0.0435 40 H12 0.0444 0.7757 3.7885 H 1 noname 0.0435 41 H13 -1.6512 1.6028 3.8586 H 1 noname 0.0435 42 H14 -3.0625 -4.1264 4.2128 H 1 noname 0.1062 43 H15 2.2247 -2.9772 4.0003 H 1 noname 0.0329 44 H16 1.4878 -4.1035 5.3243 H 1 noname 0.0329 45 H17 1.8898 -5.8436 3.9987 H 1 noname 0.0234 46 H18 0.8507 -5.1024 2.7581 H 1 noname 0.0234 47 H19 2.6020 -4.7844 2.7581 H 1 noname 0.0234 48 H20 2.2576 2.0634 4.2907 H 1 noname 0.0853 49 H21 4.1665 -1.0908 1.9044 H 1 noname 0.0637 50 H22 6.2033 0.3982 1.5757 H 1 noname 0.0656 51 H23 7.2927 2.4656 2.5617 H 1 noname 0.1257 52 H24 6.2146 3.8432 2.5617 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 8 1 9 6 9 1 10 7 10 1 11 9 11 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 2 19 15 18 2 20 16 19 3 21 17 20 1 22 17 18 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 3 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 15 42 1 46 20 43 1 47 20 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 26 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1