@MOLECULE DB03973 50 51 1 SMALL USER_CHARGES @ATOM 1 P1 9.3219 4.9920 4.4131 P 1 noname 0.0142 2 O1 9.4798 5.7693 5.6468 O.2 1 noname -0.1968 3 O2 7.7803 4.6658 4.2092 O.3 1 noname -0.1544 4 O3 10.1543 3.6453 4.5232 O.3 1 noname -0.1646 5 O4 9.8710 5.8311 3.1830 O.3 1 noname -0.1646 6 C1 7.6431 3.9215 3.0115 C.3 1 noname 0.0637 7 C2 6.1866 3.6070 2.7951 C.3 1 noname -0.0148 8 C3 6.1283 2.8094 1.4900 C.3 1 noname 0.0146 9 N1 4.7601 2.4962 1.3113 N.3 1 noname -0.0903 10 C4 3.8391 3.2524 0.6763 C.2 1 noname 0.1387 11 C5 4.1176 1.4387 1.8382 C.2 1 noname 0.0753 12 O5 4.1076 4.3030 0.0555 O.2 1 noname -0.2493 13 N2 2.6173 2.7148 0.8245 N.3 1 noname -0.0783 14 C6 4.5362 0.3003 2.5775 C.2 1 noname 0.1110 15 C7 2.7681 1.6030 1.5653 C.2 1 noname 0.0944 16 C8 1.4386 3.2140 0.1982 C.3 1 noname 0.0424 17 O6 5.8219 0.0405 2.8556 O.3 1 noname -0.2412 18 N3 3.5844 -0.5772 2.9984 N.2 1 noname -0.1669 19 N4 1.8623 0.6922 2.0199 N.2 1 noname -0.1815 20 C9 0.5156 4.0629 1.0880 C.3 1 noname 0.0963 21 C10 2.2608 -0.4014 2.7394 C.2 1 noname 0.1284 22 O7 -0.5333 4.6351 0.3050 O.3 1 noname -0.3888 23 C11 -0.0275 3.2370 2.2786 C.3 1 noname 0.1093 24 O8 1.3842 -1.3246 3.1874 O.3 1 noname -0.2168 25 O9 -0.4678 4.1884 3.2468 O.3 1 noname -0.3875 26 C12 -1.1247 2.1480 2.0329 C.3 1 noname 0.1056 27 O10 -1.0747 1.3061 3.1817 O.3 1 noname -0.3878 28 C13 -1.1467 1.2883 0.7154 C.3 1 noname 0.0718 29 O11 -0.2929 0.1297 0.5995 O.3 1 noname -0.3934 30 H1 10.2891 3.4272 5.4483 H 1 noname 0.2283 31 H2 10.1768 5.2320 2.4980 H 1 noname 0.2283 32 H3 7.9653 4.5861 2.2098 H 1 noname 0.0577 33 H4 8.1671 2.9814 3.1837 H 1 noname 0.0577 34 H5 5.8728 2.9476 3.6043 H 1 noname 0.0304 35 H6 5.6706 4.5532 2.6320 H 1 noname 0.0304 36 H7 6.4060 3.4635 0.6635 H 1 noname 0.0441 37 H8 6.6463 1.8609 1.6322 H 1 noname 0.0441 38 H9 1.8173 3.8718 -0.5842 H 1 noname 0.0468 39 H10 0.8832 2.3146 -0.0676 H 1 noname 0.0468 40 H11 5.9447 0.0157 3.8074 H 1 noname 0.2199 41 H12 1.0453 4.9357 1.4697 H 1 noname 0.0642 42 H13 -1.2037 5.0008 0.8866 H 1 noname 0.2106 43 H14 0.8084 2.6587 2.6721 H 1 noname 0.0656 44 H15 1.3832 -1.3256 4.1474 H 1 noname 0.2215 45 H16 -0.3086 3.8444 4.1288 H 1 noname 0.2106 46 H17 -2.0804 2.6682 1.9674 H 1 noname 0.0652 47 H18 -1.0867 0.3868 2.9055 H 1 noname 0.2106 48 H19 -2.1449 0.8557 0.6474 H 1 noname 0.0591 49 H20 -0.7780 1.9358 -0.0802 H 1 noname 0.0591 50 H21 -0.0606 -0.1855 1.4760 H 1 noname 0.2101 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 11 14 2 14 11 15 1 15 13 16 1 16 13 15 1 17 14 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 18 21 2 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 1 26 23 25 1 27 23 26 1 28 26 27 1 29 26 28 1 30 28 29 1 31 4 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 7 34 1 36 7 35 1 37 8 36 1 38 8 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 20 41 1 43 22 42 1 44 23 43 1 45 24 44 1 46 25 45 1 47 26 46 1 48 27 47 1 49 28 48 1 50 28 49 1 51 29 50 1 @SUBSTRUCTURE 1 noname 1