@MOLECULE DB01014 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2685 0.0169 2.0819 O.2 1 noname -0.2568 2 C1 -1.4207 -0.5533 1.3617 C.2 1 noname 0.0963 3 O2 -1.2743 -1.8939 1.4241 O.3 1 noname -0.2171 4 C2 -0.6289 0.1928 0.4967 C.2 1 noname 0.0383 5 C3 0.3138 -0.4413 -0.3041 C.2 1 noname 0.0589 6 C4 -0.7797 1.5731 0.4325 C.2 1 noname 0.0545 7 O3 0.4603 -1.7819 -0.2418 O.3 1 noname -0.2754 8 C5 1.1057 0.3049 -1.1691 C.2 1 noname 0.0021 9 C6 0.0122 2.3193 -0.4325 C.2 1 noname 0.0140 10 C7 0.9549 1.6852 -1.2333 C.2 1 noname 0.0260 11 N1 -0.1294 3.6152 -0.4928 N.2 1 noname -0.1754 12 N2 -0.4930 4.2356 0.4928 N.2 1 noname -0.1712 13 C8 -0.6346 5.5315 0.4325 C.2 1 noname 0.0249 14 C9 -1.0489 6.2384 1.5554 C.2 1 noname 0.0084 15 C10 -0.3712 6.2050 -0.7546 C.2 1 noname 0.0084 16 C11 -1.1997 7.6187 1.4912 C.2 1 noname -0.0007 17 C12 -0.5220 7.5853 -0.8188 C.2 1 noname -0.0007 18 C13 -0.9363 8.2921 0.3041 C.2 1 noname -0.0004 19 C14 -1.0871 9.6724 0.2399 C.2 1 noname 0.0122 20 O4 -0.8502 10.2780 -0.8276 O.2 1 noname -0.2963 21 N3 -1.4864 10.3538 1.3224 N.3 1 noname -0.0776 22 C15 -1.6394 11.7540 1.2573 C.3 1 noname 0.0123 23 C16 -2.1008 12.2804 2.6178 C.3 1 noname 0.0465 24 C17 -2.2592 13.7302 2.5504 C.2 1 noname 0.1354 25 O5 -2.6317 14.3659 3.5602 O.2 1 noname -0.2555 26 O6 -2.0034 14.3843 1.3974 O.3 1 noname -0.2186 27 H1 -1.2441 -2.1701 2.3430 H 1 noname 0.2216 28 H2 -1.5189 2.0704 1.0605 H 1 noname 0.0655 29 H3 0.4905 -2.0581 0.6771 H 1 noname 0.2182 30 H4 1.8449 -0.1924 -1.7971 H 1 noname 0.0651 31 H5 1.5758 2.2703 -1.9117 H 1 noname 0.0646 32 H6 -1.2554 5.7102 2.4863 H 1 noname 0.0646 33 H7 -0.0464 5.6507 -1.6351 H 1 noname 0.0646 34 H8 -1.5245 8.1729 2.3717 H 1 noname 0.0631 35 H9 -0.3155 8.1134 -1.7496 H 1 noname 0.0631 36 H10 -1.6672 9.8264 2.1646 H 1 noname 0.1313 37 H11 -0.6406 12.1446 1.0628 H 1 noname 0.0438 38 H12 -2.4406 11.9235 0.5379 H 1 noname 0.0438 39 H13 -3.0964 11.8785 2.8059 H 1 noname 0.0386 40 H14 -1.2964 12.0996 3.3308 H 1 noname 0.0386 41 H15 -1.8477 13.7476 0.6961 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 8 10 2 10 9 11 1 11 9 10 1 12 11 12 2 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 2 27 24 26 1 28 3 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 10 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 21 36 1 38 22 37 1 39 22 38 1 40 23 39 1 41 23 40 1 42 26 41 1 @SUBSTRUCTURE 1 noname 1