@MOLECULE 136886 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.4210 -0.0550 -0.0870 O.3 1 noname -0.3546 2 C1 1.8261 1.2355 0.0388 C.2 1 noname 0.1318 3 C2 0.0750 -0.0332 0.0066 C.2 1 noname 0.0272 4 N1 0.7825 2.0785 0.2068 N.2 1 noname -0.2007 5 N2 3.1072 1.6264 0.0009 N.3 1 noname -0.0643 6 C3 -0.3031 1.3040 0.1868 C.2 1 noname 0.0438 7 C4 -0.8267 -1.1224 -0.0588 C.2 1 noname 0.0022 8 C5 -1.6589 1.6551 0.3064 C.2 1 noname 0.0109 9 C6 -2.1896 -0.7525 0.0544 C.2 1 noname -0.0264 10 C7 -2.6474 0.6184 0.2232 C.2 1 noname -0.0205 11 C8 -4.0506 0.9957 0.2873 C.2 1 noname -0.0269 12 C9 -5.0468 -0.0334 0.1908 C.2 1 noname 0.0069 13 C10 -4.5298 2.3550 0.4308 C.2 1 noname -0.0360 14 C11 -6.3940 0.3249 0.2418 C.2 1 noname 0.0591 15 C12 -5.9007 2.7168 0.4947 C.2 1 noname -0.0091 16 N3 -7.2951 -0.6511 0.1410 N.2 1 noname -0.2422 17 C13 -6.8509 1.6652 0.4042 C.2 1 noname 0.0170 18 C14 -8.6210 -0.4315 0.2118 C.2 1 noname 0.0495 19 N4 -8.2011 1.8994 0.4518 N.2 1 noname -0.2344 20 N5 -9.3372 -1.5698 0.1898 N.3 1 noname -0.0900 21 C15 -9.1195 0.8916 0.3573 C.2 1 noname 0.0116 22 C16 -9.5199 -2.3056 1.3744 C.3 1 noname 0.0202 23 C17 -9.7162 -2.1842 -1.0235 C.3 1 noname 0.0061 24 C18 -10.4169 -3.4430 0.8928 C.3 1 noname 0.0234 25 C19 -10.3654 -3.5011 -0.6335 C.3 1 noname -0.0230 26 N6 -9.9375 -4.7090 1.4452 N.3 1 noname -0.3050 27 C20 -10.7965 -5.7983 0.9839 C.3 1 noname -0.0133 28 C21 -9.9705 -4.6472 2.9055 C.3 1 noname -0.0133 29 H1 3.8453 0.9372 -0.0134 H 1 noname 0.1278 30 H2 3.3347 2.6104 -0.0134 H 1 noname 0.1278 31 H3 -0.5003 -2.1547 -0.1852 H 1 noname 0.0651 32 H4 -1.9349 2.6985 0.4589 H 1 noname 0.0652 33 H5 -2.9200 -1.5604 0.0096 H 1 noname 0.0630 34 H6 -4.7809 -1.0846 0.0790 H 1 noname 0.0652 35 H7 -3.8046 3.1662 0.4954 H 1 noname 0.0629 36 H8 -6.2101 3.7558 0.6083 H 1 noname 0.0646 37 H9 -10.1829 1.1282 0.3956 H 1 noname 0.0873 38 H10 -8.5466 -2.7040 1.6606 H 1 noname 0.0451 39 H11 -10.0740 -1.6714 2.0664 H 1 noname 0.0451 40 H12 -10.4732 -1.5402 -1.4710 H 1 noname 0.0435 41 H13 -8.7928 -2.3958 -1.5627 H 1 noname 0.0435 42 H14 -11.4395 -3.3094 1.2456 H 1 noname 0.0480 43 H15 -11.3895 -3.4931 -1.0068 H 1 noname 0.0296 44 H16 -9.6878 -4.3059 -0.9186 H 1 noname 0.0296 45 H17 -11.2107 -6.3236 1.8445 H 1 noname 0.0394 46 H18 -11.6085 -5.3907 0.3817 H 1 noname 0.0394 47 H19 -10.2108 -6.4929 0.3817 H 1 noname 0.0394 48 H20 -9.9797 -5.6585 3.3118 H 1 noname 0.0394 49 H21 -9.0885 -4.1184 3.2668 H 1 noname 0.0394 50 H22 -10.8680 -4.1184 3.2265 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 24 22 1 28 23 25 1 29 24 26 1 30 24 25 1 31 26 27 1 32 26 28 1 33 5 29 1 34 5 30 1 35 7 31 1 36 8 32 1 37 9 33 1 38 12 34 1 39 13 35 1 40 15 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 27 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1