@MOLECULE DB01247 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3250 -0.2587 -0.9950 O.2 1 noname -0.2758 2 C1 -1.3526 -0.5927 -0.2840 C.2 1 noname 0.0681 3 N1 -1.3513 -1.7820 0.3334 N.3 1 noname -0.0570 4 C2 -0.2728 0.2695 -0.1338 C.2 1 noname 0.1045 5 N2 -2.3938 -2.6145 0.1884 N.3 1 noname -0.2048 6 N3 0.9976 -0.0989 0.0772 N.2 1 noname -0.1192 7 C3 -0.3313 1.6517 -0.1773 C.2 1 noname 0.0664 8 C4 -2.1526 -3.8358 0.9550 C.3 1 noname 0.0356 9 O2 1.7238 0.9781 0.1659 O.3 1 noname -0.3038 10 C5 0.9696 2.0837 0.0187 C.2 1 noname 0.1002 11 C6 -3.2868 -4.7414 0.7972 C.2 1 noname -0.0482 12 C7 1.4329 3.4677 0.0580 C.3 1 noname 0.0591 13 C8 -3.2854 -5.9751 1.4376 C.2 1 noname -0.0528 14 C9 -4.3681 -4.3700 0.0066 C.2 1 noname -0.0528 15 C10 -4.3653 -6.8374 1.2874 C.2 1 noname -0.0594 16 C11 -5.4479 -5.2323 -0.1436 C.2 1 noname -0.0594 17 C12 -5.4465 -6.4659 0.4968 C.2 1 noname -0.0613 18 H1 -0.5650 -2.0508 0.9076 H 1 noname 0.1508 19 H2 -3.1933 -2.3724 -0.3794 H 1 noname 0.1420 20 H3 -1.2156 2.2697 -0.3331 H 1 noname 0.0672 21 H4 -1.2922 -4.3277 0.5014 H 1 noname 0.0493 22 H5 -2.1243 -3.5477 2.0059 H 1 noname 0.0493 23 H6 1.5394 3.7859 1.0951 H 1 noname 0.0301 24 H7 2.3965 3.5427 -0.4459 H 1 noname 0.0301 25 H8 0.7086 4.1078 -0.4459 H 1 noname 0.0301 26 H9 -2.4375 -6.2664 2.0576 H 1 noname 0.0626 27 H10 -4.3691 -3.4026 -0.4956 H 1 noname 0.0626 28 H11 -4.3642 -7.8048 1.7896 H 1 noname 0.0622 29 H12 -6.2958 -4.9410 -0.7636 H 1 noname 0.0622 30 H13 -6.2933 -7.1421 0.3790 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 10 1 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 3 18 1 20 5 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 @SUBSTRUCTURE 1 noname 1