@MOLECULE 91810660 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 4.7803 2.8703 0.3370 S.2 1 noname -0.1137 2 N1 5.6443 -0.6555 2.5678 N.3 1 noname -0.0978 3 N2 3.4540 0.5685 1.2758 N.3 1 noname -0.1026 4 N3 2.3118 2.6212 1.5419 N.3 1 noname 0.0284 5 N4 2.1960 3.8612 1.5638 N.2 1 noname -0.2661 6 N5 7.9500 -1.4021 2.5703 N.2 1 noname -0.2668 7 N6 1.7237 6.5136 0.8685 N.2 1 noname -0.2357 8 C1 5.3748 -1.1049 1.2225 C.3 1 noname 0.0178 9 C2 4.5244 -0.3878 3.4492 C.3 1 noname 0.0178 10 C3 4.6110 0.0291 0.4782 C.3 1 noname 0.0181 11 C4 3.2787 0.2482 2.7448 C.3 1 noname 0.0181 12 C5 -0.1911 4.5424 4.1681 C.3 1 noname -0.0434 13 C6 0.0648 3.9095 2.7660 C.3 1 noname -0.0066 14 C7 0.2392 6.0373 4.3361 C.3 1 noname 0.0199 15 C8 6.9651 -0.4738 2.9095 C.2 1 noname 0.0240 16 C9 3.4934 2.0279 1.0610 C.2 1 noname -0.0420 17 C10 1.2155 4.5090 2.0772 C.2 1 noname 0.0509 18 C11 0.7861 6.6755 3.1043 C.2 1 noname -0.0019 19 C12 1.2660 5.8880 2.0033 C.2 1 noname 0.0177 20 C13 7.3689 0.7040 3.6110 C.2 1 noname -0.0352 21 C14 0.7859 8.0856 2.9679 C.2 1 noname -0.0408 22 C15 1.2438 8.6967 1.7714 C.2 1 noname -0.0246 23 C16 8.7636 0.8825 3.8376 C.2 1 noname -0.0460 24 C17 1.7195 7.8744 0.7185 C.2 1 noname -0.0081 25 C18 9.2968 -1.2688 2.7876 C.2 1 noname -0.0083 26 C19 9.7401 -0.0698 3.4168 C.2 1 noname -0.0604 27 H1 4.7537 -2.0000 1.2560 H 1 noname 0.0448 28 H2 6.2941 -1.2931 0.6679 H 1 noname 0.0448 29 H3 4.2275 -1.3094 3.9498 H 1 noname 0.0448 30 H4 4.9041 0.2697 4.2313 H 1 noname 0.0448 31 H5 2.4156 -0.4049 2.8738 H 1 noname 0.0448 32 H6 4.2492 -0.3445 -0.4797 H 1 noname 0.0448 33 H7 5.2980 0.8609 0.3223 H 1 noname 0.0448 34 H8 3.0345 1.1658 3.2800 H 1 noname 0.0448 35 H9 -1.2443 4.4361 4.4280 H 1 noname 0.0274 36 H10 0.3836 3.9882 4.9101 H 1 noname 0.0274 37 H11 -0.8267 4.0212 2.1488 H 1 noname 0.0333 38 H12 0.1817 2.8275 2.8262 H 1 noname 0.0333 39 H13 -0.6062 6.6197 4.7024 H 1 noname 0.0317 40 H14 0.9560 6.1460 5.1499 H 1 noname 0.0317 41 H15 1.5473 2.2330 1.0884 H 1 noname 0.1579 42 H16 6.6863 1.3887 3.9361 H 1 noname 0.0656 43 H17 0.4536 8.6674 3.7370 H 1 noname 0.0626 44 H18 1.2308 9.7116 1.6704 H 1 noname 0.0638 45 H19 9.0773 1.7247 4.3199 H 1 noname 0.0624 46 H20 2.0572 8.2951 -0.1472 H 1 noname 0.0839 47 H21 9.9543 -1.9976 2.5105 H 1 noname 0.0839 48 H22 10.7344 0.1043 3.5635 H 1 noname 0.0638 @BOND 1 1 16 2 2 2 8 1 3 2 9 1 4 2 15 1 5 3 10 1 6 3 11 1 7 3 16 1 8 4 5 1 9 4 16 1 10 4 41 1 11 5 17 2 12 6 15 1 13 6 25 2 14 7 19 1 15 7 24 2 16 8 10 1 17 8 27 1 18 8 28 1 19 9 11 1 20 9 29 1 21 9 30 1 22 10 32 1 23 10 33 1 24 11 31 1 25 11 34 1 26 12 13 1 27 12 14 1 28 12 35 1 29 12 36 1 30 13 17 1 31 13 37 1 32 13 38 1 33 14 18 1 34 14 39 1 35 14 40 1 36 15 20 2 37 17 19 1 38 18 19 2 39 18 21 1 40 20 23 1 41 20 42 1 42 21 22 2 43 21 43 1 44 22 24 1 45 22 44 1 46 23 26 2 47 23 45 1 48 24 46 1 49 25 26 1 50 25 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1