@MOLECULE DB04278 59 59 1 SMALL USER_CHARGES @ATOM 1 S1 -7.0823 -6.1336 -7.1966 S.3 1 noname -0.1792 2 C1 -7.0541 -6.3678 -5.4121 C.3 1 noname -0.0080 3 C2 -5.6842 -5.9606 -4.8659 C.3 1 noname -0.0245 4 C3 -5.6602 -6.1597 -3.3491 C.3 1 noname 0.0424 5 N1 -4.4290 -5.7937 -2.8582 N.2 1 noname -0.2227 6 C4 -4.1894 -5.8803 -1.6089 C.2 1 noname 0.0299 7 O1 -5.1233 -6.3213 -0.7868 O.3 1 noname -0.2589 8 C5 -2.9090 -5.4998 -1.0984 C.3 1 noname 0.1134 9 N2 -3.0625 -4.4779 -0.1913 N.2 1 noname -0.2155 10 C6 -2.2576 -6.7002 -0.4088 C.3 1 noname -0.0347 11 C7 -2.0415 -3.9825 0.3898 C.2 1 noname 0.0320 12 O2 -0.8370 -4.4507 0.1207 O.3 1 noname -0.2591 13 C8 -2.2012 -2.9198 1.3332 C.3 1 noname 0.1055 14 N3 -0.9700 -2.5538 1.8241 N.2 1 noname -0.2191 15 C9 -0.8795 -1.6176 2.6849 C.2 1 noname 0.0290 16 O3 -1.9677 -0.9997 3.1049 O.3 1 noname -0.2603 17 C10 0.4009 -1.2371 3.1954 C.3 1 noname 0.0806 18 N4 0.4230 -1.4205 4.5933 N.3 1 noname -0.1172 19 C11 0.6627 0.2348 2.8700 C.3 1 noname -0.0178 20 C12 0.1988 -2.6808 4.8719 C.2 1 noname -0.1428 21 C13 0.6381 0.4388 1.3155 C.3 1 noname -0.0485 22 C14 1.9352 0.7241 3.6474 C.3 1 noname -0.0485 23 N5 0.1748 -3.0709 6.0855 N.2 1 noname -0.2739 24 N6 -0.0008 -3.5402 3.9036 N.3 1 noname -0.1339 25 C15 1.5842 1.5585 0.7873 C.3 1 noname -0.0529 26 C16 3.2215 0.8589 2.7750 C.3 1 noname -0.0529 27 C17 3.0276 1.5644 1.3928 C.3 1 noname -0.0533 28 H1 -7.0917 -7.3103 -7.7947 H 1 noname 0.1021 29 H2 -7.7426 -5.6653 -4.9426 H 1 noname 0.0378 30 H3 -7.1213 -7.4316 -5.1842 H 1 noname 0.0378 31 H4 -4.9583 -6.6567 -5.2861 H 1 noname 0.0293 32 H5 -5.5796 -4.8904 -5.0445 H 1 noname 0.0293 33 H6 -6.3620 -5.4596 -2.8958 H 1 noname 0.0515 34 H7 -5.7407 -7.2259 -3.1375 H 1 noname 0.0515 35 H8 -4.8399 -6.1875 0.1206 H 1 noname 0.2196 36 H9 -2.3211 -5.0797 -1.9144 H 1 noname 0.0638 37 H10 -2.3238 -6.5782 0.6723 H 1 noname 0.0257 38 H11 -2.7746 -7.6133 -0.7038 H 1 noname 0.0257 39 H12 -1.2102 -6.7643 -0.7038 H 1 noname 0.0257 40 H13 -0.3730 -4.6311 0.9415 H 1 noname 0.2196 41 H14 -2.5792 -2.0540 0.7894 H 1 noname 0.0605 42 H15 -2.7589 -3.3167 2.1814 H 1 noname 0.0605 43 H16 -1.9812 -0.9921 4.0647 H 1 noname 0.2196 44 H17 1.1446 -1.9146 2.7761 H 1 noname 0.0561 45 H18 0.5811 -0.7289 5.3121 H 1 noname 0.1314 46 H19 -0.1423 0.8705 3.2388 H 1 noname 0.0323 47 H20 1.0190 -0.4893 0.8894 H 1 noname 0.0270 48 H21 -0.3713 0.7741 1.0772 H 1 noname 0.0270 49 H22 1.7050 1.7343 3.9859 H 1 noname 0.0270 50 H23 2.1564 -0.0572 4.3746 H 1 noname 0.0270 51 H24 0.1743 -4.0805 6.1147 H 1 noname 0.1898 52 H25 -0.9344 -3.8715 3.7069 H 1 noname 0.1267 53 H26 0.7789 -3.8715 3.3537 H 1 noname 0.1267 54 H27 1.7136 1.3500 -0.2747 H 1 noname 0.0267 55 H28 1.1292 2.4959 1.1072 H 1 noname 0.0267 56 H29 3.8897 1.5071 3.3420 H 1 noname 0.0267 57 H30 3.5217 -0.1626 2.5414 H 1 noname 0.0267 58 H31 3.6328 0.9888 0.6924 H 1 noname 0.0266 59 H32 3.2558 2.6145 1.5751 H 1 noname 0.0266 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 6 7 1 7 6 8 1 8 8 9 1 9 8 10 1 10 9 11 2 11 11 12 1 12 11 13 1 13 13 14 1 14 14 15 2 15 15 16 1 16 15 17 1 17 17 18 1 18 17 19 1 19 18 20 1 20 19 21 1 21 19 22 1 22 20 23 2 23 20 24 1 24 21 25 1 25 22 26 1 26 25 27 1 27 26 27 1 28 1 28 1 29 2 29 1 30 2 30 1 31 3 31 1 32 3 32 1 33 4 33 1 34 4 34 1 35 7 35 1 36 8 36 1 37 10 37 1 38 10 38 1 39 10 39 1 40 12 40 1 41 13 41 1 42 13 42 1 43 16 43 1 44 17 44 1 45 18 45 1 46 19 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 23 51 1 52 24 52 1 53 24 53 1 54 25 54 1 55 25 55 1 56 26 56 1 57 26 57 1 58 27 58 1 59 27 59 1 @SUBSTRUCTURE 1 noname 1