@MOLECULE DB07241 40 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.0297 -1.3312 0.9034 O.2 1 noname -0.2528 2 C1 1.8641 -1.0481 1.2554 C.2 1 noname 0.0875 3 O2 1.2646 -1.7557 2.2363 O.3 1 noname -0.2139 4 C2 1.1855 -0.0046 0.6368 C.2 1 noname -0.0444 5 N1 1.7368 1.1034 0.1031 N.3 1 noname 0.0142 6 C3 -0.1863 0.0914 0.4533 C.2 1 noname 0.0356 7 C4 0.8037 1.9148 -0.4275 C.2 1 noname 0.0026 8 C5 -0.4185 1.2897 -0.2183 C.2 1 noname 0.0232 9 C6 -1.2694 -0.7330 0.8123 C.2 1 noname 0.0094 10 O3 1.0137 3.0992 -1.0404 O.3 1 noname -0.2677 11 C7 -1.7440 1.6833 -0.5156 C.2 1 noname 0.0074 12 C8 -2.5921 -0.3289 0.5666 C.2 1 noname -0.0635 13 C9 -1.3471 -1.9963 1.3886 C.2 1 noname -0.0181 14 C10 -2.8376 0.8893 -0.1208 C.2 1 noname -0.0631 15 C11 -2.2741 2.8372 -1.0834 C.2 1 noname -0.0176 16 N2 -3.4618 -1.2435 1.0269 N.3 1 noname -0.0570 17 C12 -2.7319 -2.2719 1.5144 C.2 1 noname -0.0814 18 C13 -0.3432 -2.9412 1.7477 C.2 1 noname -0.0363 19 N3 -4.0023 1.4850 -0.4648 N.3 1 noname -0.0569 20 C14 -3.6846 2.6529 -1.0735 C.2 1 noname -0.0812 21 C15 -1.6453 4.0422 -1.5038 C.2 1 noname -0.0362 22 C16 -3.1926 -3.5043 2.0606 C.2 1 noname -0.0430 23 C17 -0.8030 -4.1905 2.2566 C.2 1 noname -0.0535 24 C18 -4.5621 3.6887 -1.5211 C.2 1 noname -0.0430 25 C19 -2.5285 5.0721 -1.9238 C.2 1 noname -0.0535 26 C20 -2.1973 -4.4603 2.4276 C.2 1 noname -0.0510 27 C21 -3.9379 4.9104 -1.9081 C.2 1 noname -0.0510 28 H1 1.3699 -2.6943 2.0640 H 1 noname 0.2217 29 H2 2.7272 1.3012 0.1010 H 1 noname 0.1549 30 H3 1.1352 3.7846 -0.3792 H 1 noname 0.2196 31 H4 -4.4691 -1.1720 1.0098 H 1 noname 0.1528 32 H5 0.7186 -2.7203 1.6391 H 1 noname 0.0629 33 H6 -4.9317 1.1263 -0.2989 H 1 noname 0.1528 34 H7 -0.5625 4.1676 -1.5041 H 1 noname 0.0629 35 H8 -4.2557 -3.7062 2.1915 H 1 noname 0.0642 36 H9 -0.0730 -4.9556 2.5206 H 1 noname 0.0622 37 H10 -5.6429 3.5549 -1.5647 H 1 noname 0.0642 38 H11 -2.1110 6.0177 -2.2695 H 1 noname 0.0622 39 H12 -2.5087 -5.4169 2.8473 H 1 noname 0.0623 40 H13 -4.5624 5.7535 -2.2035 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 8 2 11 8 11 1 12 9 12 2 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 14 1 18 13 17 2 19 13 18 1 20 14 19 1 21 15 20 2 22 15 21 1 23 16 17 1 24 17 22 1 25 18 23 2 26 19 20 1 27 20 24 1 28 21 25 2 29 22 26 2 30 23 26 1 31 24 27 2 32 25 27 1 33 3 28 1 34 5 29 1 35 10 30 1 36 16 31 1 37 18 32 1 38 19 33 1 39 21 34 1 40 22 35 1 41 23 36 1 42 24 37 1 43 25 38 1 44 26 39 1 45 27 40 1 @SUBSTRUCTURE 1 noname 1