@MOLECULE 66545309 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 6.8436 1.6932 4.8237 O.3 1 noname -0.3921 2 O2 5.2984 -0.9169 3.3548 O.3 1 noname -0.2173 3 O3 4.0608 -0.3021 5.1333 O.2 1 noname -0.2538 4 N1 2.6507 2.1469 -0.2021 N.3 1 noname -0.2943 5 N2 0.3513 3.9835 2.1074 N.3 1 noname -0.0790 6 C1 4.0111 1.6448 2.1875 C.3 1 noname -0.0208 7 C2 4.7320 2.6488 1.2037 C.3 1 noname -0.0247 8 C3 2.5338 2.0637 2.3710 C.3 1 noname -0.0280 9 C4 1.7888 2.1131 1.0499 C.3 1 noname 0.0485 10 C5 4.6754 1.5130 3.6243 C.3 1 noname 0.0740 11 C6 4.0292 2.7367 -0.1899 C.3 1 noname 0.0020 12 C7 6.2386 2.2908 1.0848 C.3 1 noname -0.0464 13 C8 6.0839 2.2070 3.7308 C.3 1 noname 0.0665 14 C9 6.9797 2.1530 2.4500 C.3 1 noname -0.0259 15 C10 0.7959 3.2127 1.0806 C.2 1 noname -0.1109 16 C11 1.9750 2.4098 -1.5002 C.3 1 noname 0.0030 17 C12 0.2260 3.6090 -0.1290 C.2 1 noname -0.0255 18 C13 0.5273 2.9794 -1.4471 C.3 1 noname 0.0258 19 C14 4.6615 0.0222 4.0861 C.2 1 noname 0.1378 20 C15 -0.5069 4.7466 0.1617 C.2 1 noname -0.0298 21 C16 -0.4704 4.9003 1.5811 C.2 1 noname -0.0876 22 C17 -1.1299 5.6897 -0.6982 C.2 1 noname -0.0395 23 C18 -1.1136 5.9945 2.2319 C.2 1 noname -0.0438 24 C19 -1.7373 6.8104 -0.0455 C.2 1 noname -0.0540 25 C20 -1.7180 6.9609 1.3635 C.2 1 noname -0.0511 26 H1 3.9755 0.6794 1.6547 H 1 noname 0.0316 27 H2 4.7017 3.6592 1.6116 H 1 noname 0.0319 28 H3 2.0378 1.3622 3.0418 H 1 noname 0.0289 29 H4 2.5390 3.0485 2.8383 H 1 noname 0.0289 30 H5 1.2432 1.1694 1.0293 H 1 noname 0.0531 31 H6 4.0680 2.0562 4.3810 H 1 noname 0.0439 32 H7 3.9815 3.7783 -0.5077 H 1 noname 0.0433 33 H8 4.5994 2.2085 -0.9541 H 1 noname 0.0433 34 H9 6.3489 1.3671 0.5167 H 1 noname 0.0271 35 H10 6.7421 3.0391 0.4727 H 1 noname 0.0271 36 H11 5.9256 3.2720 3.9678 H 1 noname 0.0608 37 H12 7.5651 1.2335 2.4544 H 1 noname 0.0293 38 H13 7.6806 2.9818 2.5496 H 1 noname 0.0293 39 H14 1.9870 1.5038 -2.1061 H 1 noname 0.0434 40 H15 2.6250 3.1100 -2.0249 H 1 noname 0.0434 41 H16 -0.1859 2.1775 -1.6383 H 1 noname 0.0330 42 H17 0.3324 3.6796 -2.2594 H 1 noname 0.0330 43 H18 0.5849 3.8878 3.0440 H 1 noname 0.1525 44 H19 6.3586 1.8496 5.6608 H 1 noname 0.2104 45 H20 -1.1437 5.5765 -1.7118 H 1 noname 0.0629 46 H21 5.6763 -1.7072 3.7941 H 1 noname 0.2213 47 H22 -1.1414 6.0832 3.2476 H 1 noname 0.0642 48 H23 -2.1981 7.5223 -0.6124 H 1 noname 0.0622 49 H24 -2.1506 7.7880 1.7749 H 1 noname 0.0623 @BOND 1 13 1 1 2 1 44 1 3 2 19 1 4 2 46 1 5 3 19 2 6 4 9 1 7 4 11 1 8 4 16 1 9 5 15 1 10 5 21 1 11 5 43 1 12 6 7 1 13 6 8 1 14 6 10 1 15 6 26 1 16 7 11 1 17 7 12 1 18 7 27 1 19 8 9 1 20 8 28 1 21 8 29 1 22 9 15 1 23 9 30 1 24 10 13 1 25 10 19 1 26 10 31 1 27 11 32 1 28 11 33 1 29 12 14 1 30 12 34 1 31 12 35 1 32 13 14 1 33 13 36 1 34 14 37 1 35 14 38 1 36 15 17 2 37 16 18 1 38 16 39 1 39 16 40 1 40 17 18 1 41 17 20 1 42 18 41 1 43 18 42 1 44 20 21 1 45 20 22 2 46 21 23 2 47 22 24 1 48 22 45 1 49 23 25 1 50 23 47 1 51 24 25 2 52 24 48 1 53 25 49 1 @SUBSTRUCTURE 1 noname 1