@MOLECULE DB03082 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 3.7481 2.1203 1.6081 O.2 1 noname -0.2774 2 C1 3.1976 1.1343 1.0722 C.2 1 noname 0.0859 3 N1 3.6063 -0.1062 1.3720 N.3 1 noname -0.1396 4 C2 2.1013 1.3356 0.1126 C.2 1 noname -0.0055 5 C3 4.6051 -0.2897 2.2462 C.2 1 noname -0.0213 6 C4 1.2823 2.4689 0.2752 C.2 1 noname -0.0019 7 C5 1.9049 0.4422 -0.9511 C.2 1 noname -0.0167 8 C6 5.0290 -1.5764 2.5572 C.2 1 noname -0.0335 9 C7 5.2173 0.8068 2.8422 C.2 1 noname -0.0335 10 C8 0.2046 2.6981 -0.6261 C.2 1 noname 0.0002 11 C9 0.8566 0.6390 -1.8769 C.2 1 noname -0.0254 12 C10 6.0651 -1.7667 3.4640 C.2 1 noname -0.0455 13 C11 6.2533 0.6165 3.7491 C.2 1 noname -0.0455 14 N2 -0.6948 3.6499 -0.2664 N.3 1 noname 0.0344 15 C12 -0.0228 1.7804 -1.7022 C.2 1 noname -0.0117 16 C13 0.6750 -0.2758 -2.9546 C.2 1 noname -0.0361 17 C14 6.6772 -0.6703 4.0600 C.2 1 noname -0.0489 18 C15 -1.7706 3.2209 0.4456 C.2 1 noname 0.0875 19 C16 -1.1528 1.9351 -2.5842 C.2 1 noname -0.0157 20 C17 -0.4250 -0.0563 -3.8481 C.2 1 noname -0.0315 21 C18 7.7655 -0.8702 5.0125 C.3 1 noname 0.0178 22 N3 -2.7744 4.0969 0.7550 N.2 1 noname -0.2267 23 N4 -1.8599 1.9252 0.9163 N.2 1 noname -0.2267 24 C19 -1.3397 1.0177 -3.6538 C.2 1 noname -0.0192 25 N5 7.2162 -0.9882 6.3623 N.3 1 noname -0.3265 26 C20 -3.8278 3.7082 1.5431 C.2 1 noname 0.0109 27 C21 -2.8808 1.4751 1.7085 C.2 1 noname 0.0109 28 C22 -2.3974 1.1664 -4.4957 C.2 1 noname -0.0759 29 C23 -3.9039 2.3811 2.0529 C.2 1 noname -0.0234 30 N6 -2.5681 0.3453 -5.4560 N.2 1 noname -0.2745 31 N7 -3.2408 2.1532 -4.3199 N.3 1 noname -0.1373 32 H1 3.1615 -0.9029 0.9389 H 1 noname 0.1374 33 H2 1.4808 3.1628 1.0920 H 1 noname 0.0647 34 H3 2.5728 -0.4124 -1.0591 H 1 noname 0.0637 35 H4 4.5489 -2.4362 2.0898 H 1 noname 0.0639 36 H5 4.8848 1.8158 2.5983 H 1 noname 0.0639 37 H6 6.3975 -2.7758 3.7079 H 1 noname 0.0626 38 H7 6.7334 1.4763 4.2164 H 1 noname 0.0626 39 H8 -0.5706 4.6211 -0.5141 H 1 noname 0.1373 40 H9 1.3554 -1.1163 -3.0911 H 1 noname 0.0629 41 H10 -1.8666 2.7466 -2.4423 H 1 noname 0.0637 42 H11 -0.5697 -0.7237 -4.6977 H 1 noname 0.0630 43 H12 8.2207 -1.8310 4.7725 H 1 noname 0.0476 44 H13 8.3683 0.0378 4.9960 H 1 noname 0.0476 45 H14 7.8366 -1.0290 7.1582 H 1 noname 0.1187 46 H15 6.2163 -1.0290 6.4988 H 1 noname 0.1187 47 H16 -4.5979 4.4477 1.7625 H 1 noname 0.0841 48 H17 -2.8790 0.4400 2.0502 H 1 noname 0.0841 49 H18 -4.7277 2.0655 2.6931 H 1 noname 0.0655 50 H19 -2.5059 -0.6000 -5.1059 H 1 noname 0.1888 51 H20 -2.9010 3.1019 -4.2521 H 1 noname 0.1257 52 H21 -4.2309 1.9654 -4.2521 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 1 15 11 16 2 16 11 15 1 17 12 17 2 18 13 17 1 19 14 18 1 20 15 19 2 21 16 20 1 22 17 21 1 23 18 22 2 24 18 23 1 25 19 24 1 26 20 24 2 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 26 29 2 32 27 29 1 33 28 30 2 34 28 31 1 35 3 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 9 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 30 50 1 54 31 51 1 55 31 52 1 @SUBSTRUCTURE 1 noname 1