@MOLECULE DB03090 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5961 -2.3124 -1.6979 O.2 1 noname -0.2883 2 C1 -2.7086 -2.2319 -0.4556 C.2 1 noname 0.0548 3 N1 -3.8988 -2.7746 0.2784 N.3 1 noname -0.0544 4 C2 -1.6235 -1.5618 0.4359 C.3 1 noname 0.0857 5 C3 -5.1133 -3.0360 -0.3886 C.3 1 noname 0.1028 6 C4 -3.7490 -3.0268 1.7390 C.3 1 noname 0.0193 7 N2 -2.2756 -0.9205 1.6039 N.3 1 noname -0.3047 8 C5 -0.7453 -0.6231 -0.4006 C.3 1 noname -0.0039 9 C6 -5.9542 -1.8431 -0.3540 C.2 1 noname 0.1441 10 C7 -5.8379 -4.1911 0.3054 C.3 1 noname -0.0275 11 C8 -3.0083 -1.8956 2.5042 C.3 1 noname 0.0093 12 C9 0.5117 -0.2133 0.2565 C.2 1 noname -0.0541 13 O2 -6.3184 -1.3039 -1.4213 O.2 1 noname -0.2493 14 O3 -6.3384 -1.3222 0.8308 O.3 1 noname -0.2138 15 C10 -7.1556 -4.4749 -0.4184 C.3 1 noname -0.0515 16 C11 1.6317 -1.0921 0.4496 C.2 1 noname -0.0567 17 C12 0.5321 1.1403 0.7021 C.2 1 noname -0.0567 18 C13 -7.8802 -5.6299 0.2756 C.3 1 noname -0.0561 19 C14 2.8018 -0.5961 1.1195 C.2 1 noname -0.0604 20 C15 1.6902 1.6453 1.3734 C.2 1 noname -0.0604 21 C16 -9.1980 -5.9137 -0.4482 C.3 1 noname -0.0654 22 C17 2.8011 0.7668 1.5661 C.2 1 noname -0.0616 23 H1 -0.9406 -2.2852 0.8812 H 1 noname 0.0565 24 H2 -4.8529 -3.2581 -1.4235 H 1 noname 0.0580 25 H3 -4.7674 -3.0498 2.1268 H 1 noname 0.0449 26 H4 -3.1191 -3.9137 1.8085 H 1 noname 0.0449 27 H5 -2.2259 0.0747 1.7687 H 1 noname 0.1230 28 H6 -0.4325 -1.1923 -1.2759 H 1 noname 0.0337 29 H7 -1.3117 0.2999 -0.5246 H 1 noname 0.0337 30 H8 -5.2131 -5.0754 0.1797 H 1 noname 0.0288 31 H9 -6.0967 -3.8444 1.3059 H 1 noname 0.0288 32 H10 -3.7797 -1.3064 3.0000 H 1 noname 0.0441 33 H11 -2.2317 -2.3832 3.0935 H 1 noname 0.0441 34 H12 -6.5372 -2.0338 1.4438 H 1 noname 0.2213 35 H13 -7.7804 -3.5906 -0.2927 H 1 noname 0.0267 36 H14 -6.8968 -4.8215 -1.4189 H 1 noname 0.0267 37 H15 1.5941 -2.1213 0.0927 H 1 noname 0.0625 38 H16 -0.3309 1.7838 0.5310 H 1 noname 0.0625 39 H17 -7.2555 -6.5142 0.1499 H 1 noname 0.0264 40 H18 -8.1391 -5.2833 1.2761 H 1 noname 0.0264 41 H19 3.6678 -1.2372 1.2846 H 1 noname 0.0622 42 H20 1.7254 2.6749 1.7296 H 1 noname 0.0622 43 H21 -9.9862 -6.0834 0.2854 H 1 noname 0.0230 44 H22 -9.4607 -5.0598 -1.0727 H 1 noname 0.0230 45 H23 -9.0860 -6.7999 -1.0727 H 1 noname 0.0230 46 H24 3.6846 1.1524 2.0749 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 11 1 12 8 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 12 16 2 17 12 17 1 18 15 18 1 19 16 19 1 20 17 20 2 21 18 21 1 22 19 22 2 23 20 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 47 22 46 1 @SUBSTRUCTURE 1 noname 1