@MOLECULE 127406 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 6.7243 0.0185 1.6669 O.2 1 noname -0.2509 2 C1 5.4999 0.2699 1.6784 C.2 1 noname 0.1315 3 N1 4.8766 1.1358 0.8285 N.3 1 noname -0.0966 4 N2 4.6111 -0.2777 2.5333 N.3 1 noname -0.1028 5 C2 3.5676 1.1430 1.1608 C.2 1 noname 0.0661 6 C3 5.4472 1.8785 -0.2699 C.3 1 noname 0.0260 7 C4 3.4285 0.2816 2.2523 C.2 1 noname 0.0538 8 C5 4.8755 -1.2454 3.5241 C.3 1 noname 0.0008 9 C6 2.4426 1.8031 0.6102 C.2 1 noname 0.0543 10 C7 5.7055 3.3927 0.0641 C.3 1 noname -0.0237 11 C8 6.5544 1.1381 -1.0968 C.3 1 noname -0.0237 12 C9 2.2002 0.1175 2.9186 C.2 1 noname 0.0381 13 N3 2.4483 2.5353 -0.5360 N.2 1 noname -0.2164 14 C10 1.2054 1.6317 1.3095 C.2 1 noname 0.0280 15 C11 7.0453 3.9757 -0.4752 C.3 1 noname -0.0006 16 C12 7.9691 1.5448 -0.5994 C.3 1 noname -0.0006 17 N4 1.1425 0.8287 2.4208 N.2 1 noname -0.2297 18 C13 1.3091 3.1114 -1.0372 C.2 1 noname 0.0261 19 C14 0.0352 2.2461 0.8315 C.2 1 noname 0.0050 20 N5 8.2011 3.0227 -0.5084 N.3 1 noname -0.3061 21 C15 1.3878 3.8283 -2.2481 C.2 1 noname -0.0085 22 C16 0.0815 2.9955 -0.3479 C.2 1 noname -0.0015 23 C17 9.1416 3.4335 -1.5496 C.3 1 noname -0.0133 24 C18 2.6110 4.4995 -2.5991 C.2 1 noname 0.0185 25 C19 0.2583 3.8967 -3.1461 C.2 1 noname -0.0196 26 N6 2.6319 5.1876 -3.7909 N.2 1 noname -0.2564 27 C20 0.3070 4.6220 -4.3658 C.2 1 noname -0.0272 28 C21 1.5436 5.2600 -4.6481 C.2 1 noname 0.0048 29 C22 1.6747 6.0208 -5.8872 C.3 1 noname 0.0320 30 H1 4.5805 1.8447 -0.9301 H 1 noname 0.0477 31 H2 4.7533 -0.7982 4.5106 H 1 noname 0.0404 32 H3 4.1803 -2.0777 3.4139 H 1 noname 0.0404 33 H4 5.8973 -1.6085 3.4139 H 1 noname 0.0404 34 H5 4.9217 3.9464 -0.4529 H 1 noname 0.0296 35 H6 5.7847 3.4457 1.1499 H 1 noname 0.0296 36 H7 6.4470 0.0747 -0.8828 H 1 noname 0.0296 37 H8 6.4734 1.4985 -2.1223 H 1 noname 0.0296 38 H9 2.0734 -0.5331 3.7839 H 1 noname 0.0857 39 H10 6.8676 4.2302 -1.5201 H 1 noname 0.0431 40 H11 7.3463 4.7497 0.2307 H 1 noname 0.0431 41 H12 8.0490 1.1842 0.4261 H 1 noname 0.0431 42 H13 8.6721 1.1962 -1.3560 H 1 noname 0.0431 43 H14 -0.9047 2.1417 1.3734 H 1 noname 0.0646 44 H15 -0.8206 3.4793 -0.7222 H 1 noname 0.0646 45 H16 9.5689 2.5493 -2.0226 H 1 noname 0.0394 46 H17 8.6181 4.0287 -2.2978 H 1 noname 0.0394 47 H18 9.9390 4.0287 -1.1047 H 1 noname 0.0394 48 H19 3.5041 4.4868 -1.9745 H 1 noname 0.0846 49 H20 -0.6677 3.3802 -2.8932 H 1 noname 0.0630 50 H21 -0.5473 4.6849 -5.0398 H 1 noname 0.0641 51 H22 1.7637 5.3331 -6.7282 H 1 noname 0.0295 52 H23 0.7941 6.6487 -6.0230 H 1 noname 0.0295 53 H24 2.5642 6.6487 -5.8357 H 1 noname 0.0295 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1