@MOLECULE DB01253 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7862 -3.7398 -0.8740 O.2 1 noname -0.2938 2 C1 -4.1363 -2.6896 -1.0668 C.2 1 noname 0.0427 3 N1 -3.5446 -2.0693 -0.0368 N.3 1 noname -0.0742 4 C2 -4.0163 -2.1125 -2.4784 C.3 1 noname 0.0640 5 C3 -3.0932 -2.8159 1.0708 C.3 1 noname 0.0344 6 C4 -2.5912 -2.0715 -2.8258 C.2 1 noname -0.0507 7 C5 -4.6576 -0.6800 -2.4875 C.3 1 noname 0.0132 8 C6 -3.8072 -2.3347 2.3355 C.3 1 noname 0.0587 9 C7 -1.5838 -2.6252 1.2333 C.3 1 noname -0.0471 10 C8 -1.8140 -0.9685 -2.8779 C.2 1 noname -0.0338 11 N2 -3.7884 0.4064 -3.0349 N.3 1 noname -0.2978 12 O2 -5.2080 -2.5117 2.1846 O.3 1 noname -0.3946 13 C9 -0.5081 -1.0079 -3.3773 C.2 1 noname -0.0209 14 C10 -2.4485 0.3091 -2.4070 C.3 1 noname 0.0390 15 C11 -3.6611 0.2459 -4.4825 C.3 1 noname -0.0127 16 C12 0.2028 0.2131 -3.3738 C.2 1 noname -0.0232 17 C13 0.1999 -2.1476 -3.8886 C.2 1 noname -0.0415 18 C14 -1.6506 1.6431 -2.5226 C.3 1 noname 0.0279 19 C15 1.5204 0.3586 -3.7775 C.2 1 noname -0.0867 20 C16 -0.2809 1.4401 -3.0167 C.2 1 noname -0.0316 21 C17 1.5746 -2.0648 -4.2704 C.2 1 noname -0.0472 22 N3 1.8141 1.6699 -3.7242 N.3 1 noname -0.0863 23 C18 2.2416 -0.7939 -4.1937 C.2 1 noname -0.0440 24 C19 0.7380 2.3595 -3.2615 C.2 1 noname -0.1250 25 H1 -3.4418 -1.0661 -0.0938 H 1 noname 0.1314 26 H2 -4.4874 -2.7490 -3.2274 H 1 noname 0.0454 27 H3 -3.3440 -3.8507 0.8376 H 1 noname 0.0490 28 H4 -2.0390 -2.9769 -3.0776 H 1 noname 0.0588 29 H5 -5.5040 -0.7248 -3.1729 H 1 noname 0.0441 30 H6 -4.8149 -0.4053 -1.4445 H 1 noname 0.0441 31 H7 -3.5180 -2.9904 3.1568 H 1 noname 0.0579 32 H8 -3.6574 -1.2582 2.4189 H 1 noname 0.0579 33 H9 -1.3337 -2.5936 2.2938 H 1 noname 0.0247 34 H10 -1.0597 -3.4561 0.7610 H 1 noname 0.0247 35 H11 -1.2828 -1.6901 0.7610 H 1 noname 0.0247 36 H12 -5.6191 -2.5636 3.0506 H 1 noname 0.2100 37 H13 -2.5305 0.1725 -1.3287 H 1 noname 0.0521 38 H14 -3.6393 -0.8155 -4.7298 H 1 noname 0.0394 39 H15 -4.5111 0.7167 -4.9764 H 1 noname 0.0394 40 H16 -2.7380 0.7167 -4.8204 H 1 noname 0.0394 41 H17 -0.3198 -3.1004 -3.9895 H 1 noname 0.0629 42 H18 -2.1402 2.2460 -3.2874 H 1 noname 0.0336 43 H19 -1.5313 2.0356 -1.5127 H 1 noname 0.0336 44 H20 2.1041 -2.9537 -4.6135 H 1 noname 0.0623 45 H21 2.7016 2.0726 -3.9895 H 1 noname 0.1522 46 H22 3.2968 -0.7039 -4.4518 H 1 noname 0.0642 47 H23 0.6996 3.4389 -3.1152 H 1 noname 0.0792 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 1 12 10 13 1 13 10 14 1 14 11 15 1 15 14 11 1 16 13 16 2 17 13 17 1 18 14 18 1 19 16 19 1 20 16 20 1 21 17 21 2 22 18 20 1 23 19 22 1 24 19 23 2 25 20 24 2 26 21 23 1 27 22 24 1 28 3 25 1 29 4 26 1 30 5 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 9 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 21 44 1 48 22 45 1 49 23 46 1 50 24 47 1 @SUBSTRUCTURE 1 noname 1