@MOLECULE 127361 50 55 1 SMALL USER_CHARGES @ATOM 1 O1 6.7243 0.0185 1.6669 O.2 1 noname -0.2521 2 C1 5.4999 0.2699 1.6784 C.2 1 noname 0.1285 3 N1 4.8766 1.1358 0.8285 N.3 1 noname -0.0976 4 N2 4.6111 -0.2777 2.5333 N.3 1 noname -0.1089 5 C2 3.5676 1.1430 1.1608 C.2 1 noname 0.0647 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 0.0525 8 C5 2.4426 1.8031 0.6102 C.2 1 noname 0.0540 9 C6 5.7055 3.3927 0.0641 C.3 1 noname -0.0239 10 C7 6.5544 1.1381 -1.0968 C.3 1 noname -0.0239 11 C8 2.2002 0.1175 2.9186 C.2 1 noname 0.0367 12 N3 2.4483 2.5353 -0.5360 N.2 1 noname -0.2160 13 C9 1.2054 1.6317 1.3095 C.2 1 noname 0.0278 14 C10 7.0453 3.9757 -0.4752 C.3 1 noname -0.0033 15 C11 7.9691 1.5448 -0.5994 C.3 1 noname -0.0033 16 N4 1.1425 0.8287 2.4208 N.2 1 noname -0.2300 17 C12 1.3091 3.1114 -1.0372 C.2 1 noname 0.0261 18 C13 0.0352 2.2461 0.8315 C.2 1 noname 0.0050 19 N5 8.2011 3.0227 -0.5084 N.3 1 noname -0.3165 20 C14 1.3878 3.8283 -2.2481 C.2 1 noname -0.0027 21 C15 0.0815 2.9955 -0.3479 C.2 1 noname -0.0011 22 C16 2.6110 4.4995 -2.5991 C.2 1 noname 0.0165 23 C17 0.2583 3.8967 -3.1461 C.2 1 noname -0.0083 24 N6 2.6319 5.1876 -3.7909 N.2 1 noname -0.2409 25 C18 0.3070 4.6220 -4.3658 C.2 1 noname 0.0072 26 C19 1.5436 5.2600 -4.6481 C.2 1 noname 0.0346 27 C20 -0.5603 4.2976 -5.4024 C.2 1 noname -0.0389 28 C21 1.6778 5.9607 -5.8410 C.2 1 noname -0.0151 29 C22 -0.2169 4.5977 -6.7155 C.2 1 noname -0.0590 30 C23 0.7887 5.6120 -6.9097 C.2 1 noname -0.0514 31 H1 4.7951 -0.9708 3.2445 H 1 noname 0.1386 32 H2 4.5805 1.8447 -0.9301 H 1 noname 0.0477 33 H3 4.9217 3.9464 -0.4529 H 1 noname 0.0296 34 H4 5.7847 3.4457 1.1499 H 1 noname 0.0296 35 H5 6.4470 0.0747 -0.8828 H 1 noname 0.0296 36 H6 6.4734 1.4985 -2.1223 H 1 noname 0.0296 37 H7 2.0734 -0.5331 3.7839 H 1 noname 0.0857 38 H8 6.8676 4.2302 -1.5201 H 1 noname 0.0428 39 H9 7.3463 4.7497 0.2307 H 1 noname 0.0428 40 H10 8.0490 1.1842 0.4261 H 1 noname 0.0428 41 H11 8.6721 1.1962 -1.3560 H 1 noname 0.0428 42 H12 -0.9047 2.1417 1.3734 H 1 noname 0.0646 43 H13 9.1450 3.3798 -0.4691 H 1 noname 0.1222 44 H14 -0.8206 3.4793 -0.7222 H 1 noname 0.0646 45 H15 3.5041 4.4868 -1.9745 H 1 noname 0.0846 46 H16 -0.6677 3.3802 -2.8932 H 1 noname 0.0637 47 H17 -1.5096 3.8078 -5.1857 H 1 noname 0.0629 48 H18 2.4361 6.7384 -5.9330 H 1 noname 0.0645 49 H19 -0.7036 4.0729 -7.5376 H 1 noname 0.0622 50 H20 0.8774 6.1184 -7.8708 H 1 noname 0.0623 @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 5 8 1 8 5 7 2 9 6 9 1 10 6 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 1 15 10 15 1 16 11 16 2 17 12 17 1 18 13 18 2 19 13 16 1 20 14 19 1 21 15 19 1 22 17 20 1 23 17 21 2 24 18 21 1 25 20 22 1 26 20 23 2 27 22 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 25 26 1 32 26 28 2 33 27 29 1 34 28 30 1 35 29 30 2 36 4 31 1 37 6 32 1 38 9 33 1 39 9 34 1 40 10 35 1 41 10 36 1 42 11 37 1 43 14 38 1 44 14 39 1 45 15 40 1 46 15 41 1 47 18 42 1 48 19 43 1 49 21 44 1 50 22 45 1 51 23 46 1 52 27 47 1 53 28 48 1 54 29 49 1 55 30 50 1 @SUBSTRUCTURE 1 noname 1