@MOLECULE 86278310 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 2.4076 1.3463 -1.4443 O.3 1 noname -0.2667 2 O2 3.9159 6.3535 -6.0600 O.2 1 noname -0.2922 3 N1 3.4371 8.0105 -4.3714 N.3 1 noname -0.0630 4 N2 1.9082 7.6252 -6.3868 N.3 1 noname -0.0718 5 N3 1.9731 4.1093 -1.8243 N.3 1 noname -0.3137 6 C1 3.2746 7.3648 -3.0503 C.3 1 noname 0.0082 7 C2 2.7870 9.3455 -4.3595 C.3 1 noname 0.0083 8 C3 2.4962 6.0337 -2.9790 C.3 1 noname -0.0272 9 C4 1.2478 9.3589 -4.6029 C.3 1 noname -0.0267 10 C5 2.4204 5.4648 -1.5830 C.3 1 noname -0.0035 11 C6 0.8393 8.1384 -5.4899 C.3 1 noname 0.0052 12 C7 3.1507 7.2510 -5.6458 C.2 1 noname -0.0362 13 C8 1.8692 3.5112 -0.4988 C.3 1 noname 0.0258 14 C9 1.4432 2.0501 -0.6123 C.3 1 noname 0.0951 15 C10 1.3206 1.4967 0.7296 C.2 1 noname -0.0498 16 C11 2.4300 -0.0255 -1.2997 C.2 1 noname 0.0060 17 C12 2.0159 -0.6285 -0.0671 C.2 1 noname -0.0155 18 C13 1.5749 0.2045 0.9475 C.2 1 noname -0.0354 19 C14 2.9125 -0.8167 -2.3775 C.2 1 noname -0.0284 20 C15 2.0423 -2.0380 0.1137 C.2 1 noname -0.0448 21 C16 2.9404 -2.2386 -2.1961 C.2 1 noname -0.0556 22 C17 2.5061 -2.8342 -0.9861 C.2 1 noname -0.0703 23 H1 2.8411 8.0772 -2.3485 H 1 noname 0.0436 24 H2 4.2697 7.1595 -2.6557 H 1 noname 0.0436 25 H3 3.0106 9.8502 -3.4197 H 1 noname 0.0436 26 H4 3.1908 9.8726 -5.2240 H 1 noname 0.0436 27 H5 1.4881 6.1811 -3.3664 H 1 noname 0.0293 28 H6 2.9490 5.3023 -3.6483 H 1 noname 0.0293 29 H7 0.7282 9.3030 -3.6464 H 1 noname 0.0293 30 H8 1.0006 10.3000 -5.0941 H 1 noname 0.0293 31 H9 1.6623 6.0015 -1.0126 H 1 noname 0.0428 32 H10 3.3798 5.4457 -1.0660 H 1 noname 0.0428 33 H11 -0.0386 8.3971 -6.0819 H 1 noname 0.0433 34 H12 0.6456 7.3413 -4.7720 H 1 noname 0.0433 35 H13 1.1341 4.0593 0.0905 H 1 noname 0.0458 36 H14 2.8380 3.5973 -0.0066 H 1 noname 0.0458 37 H15 0.4563 2.0282 -1.0878 H 1 noname 0.0667 38 H16 1.0502 4.1282 -2.2629 H 1 noname 0.1223 39 H17 1.8098 7.5422 -7.3483 H 1 noname 0.1323 40 H18 1.0482 2.0801 1.4815 H 1 noname 0.0603 41 H19 1.4450 -0.1672 1.8559 H 1 noname 0.0627 42 H20 3.2273 -0.3885 -3.2481 H 1 noname 0.0650 43 H21 1.7435 -2.4663 0.9899 H 1 noname 0.0629 44 H22 3.2794 -2.8328 -2.9527 H 1 noname 0.0623 45 H23 2.5235 -3.8499 -0.8950 H 1 noname 0.0622 @BOND 1 1 14 1 2 1 16 1 3 2 12 2 4 3 6 1 5 3 7 1 6 3 12 1 7 4 11 1 8 4 12 1 9 4 39 1 10 5 10 1 11 5 13 1 12 5 38 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 10 1 20 8 27 1 21 8 28 1 22 9 11 1 23 9 29 1 24 9 30 1 25 10 31 1 26 10 32 1 27 11 33 1 28 11 34 1 29 13 14 1 30 13 35 1 31 13 36 1 32 14 15 1 33 14 37 1 34 15 18 2 35 15 40 1 36 16 17 1 37 16 19 2 38 17 18 1 39 17 20 2 40 18 41 1 41 19 21 1 42 19 42 1 43 20 22 1 44 20 43 1 45 21 22 2 46 21 44 1 47 22 45 1 @SUBSTRUCTURE 1 noname 1