@MOLECULE DB07204 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.5192 -0.8789 -0.2912 O.3 1 noname -0.2610 2 C1 1.4392 -0.0816 -0.5091 C.2 1 noname 0.0536 3 C2 3.5399 -0.1474 0.4050 C.3 1 noname 0.0689 4 C3 0.4020 0.1013 0.4619 C.2 1 noname 0.0173 5 C4 1.3223 0.5967 -1.7494 C.2 1 noname 0.0341 6 C5 4.6816 -1.1120 0.6575 C.3 1 noname 0.0324 7 C6 -0.6679 1.0141 0.2089 C.2 1 noname 0.0372 8 C7 0.4402 -0.5971 1.6952 C.2 1 noname -0.0121 9 N1 0.2712 1.4415 -1.9516 N.2 1 noname -0.2305 10 N2 5.1528 -1.7202 -0.5847 N.3 1 noname -0.3254 11 C8 5.8552 -0.3652 1.2633 C.3 1 noname 0.0259 12 N3 -1.6060 1.2197 1.1842 N.2 1 noname -0.2248 13 C9 -0.7135 1.6880 -1.0342 C.2 1 noname 0.0264 14 C10 -0.5415 -0.3540 2.6704 C.2 1 noname -0.0103 15 C11 6.8133 -1.1841 2.0386 C.2 1 noname -0.0352 16 C12 -1.5818 0.5850 2.4092 C.2 1 noname 0.0221 17 C13 8.0415 -0.7166 2.4612 C.2 1 noname -0.0327 18 C14 6.7426 -2.5325 2.4442 C.2 1 noname -0.1248 19 C15 -2.5788 0.8982 3.4027 C.2 1 noname -0.0100 20 C16 8.6385 -1.7558 3.1932 C.2 1 noname -0.0898 21 C17 8.7369 0.5081 2.1587 C.2 1 noname -0.0400 22 N4 7.8522 -2.8495 3.1437 N.3 1 noname -0.0862 23 C18 -3.0889 2.2438 3.4445 C.2 1 noname -0.0006 24 C19 -3.0431 -0.1034 4.3386 C.2 1 noname -0.0006 25 C20 9.9416 -1.6192 3.7708 C.2 1 noname -0.0441 26 C21 10.0693 0.6008 2.6347 C.2 1 noname -0.0540 27 C22 -4.0560 2.5784 4.4329 C.2 1 noname 0.0052 28 C23 -4.0049 0.2630 5.3153 C.2 1 noname 0.0052 29 C24 10.6457 -0.4261 3.4421 C.2 1 noname -0.0512 30 N5 -4.4430 1.5722 5.2962 N.2 1 noname -0.2460 31 H1 3.8907 0.6222 -0.2825 H 1 noname 0.0588 32 H2 3.1140 0.1349 1.3679 H 1 noname 0.0588 33 H3 2.0462 0.4676 -2.5540 H 1 noname 0.0867 34 H4 4.3169 -1.9119 1.3019 H 1 noname 0.0490 35 H5 1.2277 -1.3239 1.8945 H 1 noname 0.0631 36 H6 4.4977 -1.9304 -1.3243 H 1 noname 0.1187 37 H7 6.1334 -1.9304 -0.7039 H 1 noname 0.1187 38 H8 6.4319 0.0176 0.4213 H 1 noname 0.0333 39 H9 5.4264 0.3257 1.9892 H 1 noname 0.0333 40 H10 -1.5047 2.3949 -1.2841 H 1 noname 0.0862 41 H11 -0.4966 -0.8883 3.6194 H 1 noname 0.0645 42 H12 5.9359 -3.2375 2.2433 H 1 noname 0.0792 43 H13 8.2784 1.3229 1.5984 H 1 noname 0.0629 44 H14 8.0581 -3.7475 3.5575 H 1 noname 0.1522 45 H15 -2.7473 2.9994 2.7371 H 1 noname 0.0645 46 H16 -2.6706 -1.1273 4.3082 H 1 noname 0.0645 47 H17 10.3723 -2.3791 4.4228 H 1 noname 0.0642 48 H18 10.6616 1.4782 2.3751 H 1 noname 0.0622 49 H19 -4.4873 3.5751 4.5260 H 1 noname 0.0839 50 H20 -4.3938 -0.4372 6.0547 H 1 noname 0.0839 51 H21 11.6593 -0.2947 3.8209 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 1 14 9 13 2 15 11 15 1 16 12 16 1 17 14 16 2 18 15 17 1 19 15 18 2 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 1 27 20 22 1 28 21 26 2 29 23 27 1 30 24 28 2 31 25 29 2 32 26 29 1 33 27 30 2 34 28 30 1 35 3 31 1 36 3 32 1 37 5 33 1 38 6 34 1 39 8 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 13 40 1 45 14 41 1 46 18 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 29 51 1 @SUBSTRUCTURE 1 noname 1