@MOLECULE DB02449 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 3.8445 -2.8228 -0.9615 S 1 noname -0.1220 2 O1 2.4905 -3.5712 -1.3809 O.2 1 noname -0.1984 3 O2 5.0748 -3.4937 -1.7458 O.2 1 noname -0.1984 4 N1 4.0723 -2.8745 0.7751 N.3 1 noname 0.0073 5 C1 3.7765 -1.1373 -1.4047 C.2 1 noname -0.0145 6 C2 4.2821 -4.1996 1.3158 C.3 1 noname 0.1143 7 C3 3.7752 -1.0318 -2.8174 C.2 1 noname 0.0111 8 C4 3.7927 -0.0454 -0.4819 C.2 1 noname 0.0111 9 C5 4.1720 -4.0156 2.8425 C.2 1 noname 0.1446 10 C6 5.6690 -4.6545 0.8201 C.3 1 noname 0.0004 11 C7 3.7939 0.2626 -3.3640 C.2 1 noname -0.0416 12 C8 3.8029 1.2603 -1.0541 C.2 1 noname -0.0416 13 O3 3.2968 -4.6348 3.4852 O.2 1 noname -0.2490 14 O4 5.0208 -3.1856 3.4853 O.3 1 noname -0.2135 15 C9 5.9812 -6.0360 1.1334 C.2 1 noname -0.0315 16 C10 3.7943 1.4219 -2.4971 C.2 1 noname -0.0021 17 C11 6.7823 -6.4025 2.1940 C.2 1 noname -0.0322 18 C12 5.4974 -7.1948 0.5230 C.2 1 noname -0.1057 19 N2 3.7700 2.6900 -3.0873 N.3 1 noname -0.1307 20 C13 6.7365 -7.8091 2.2300 C.2 1 noname -0.0886 21 C14 7.4921 -5.6204 3.1560 C.2 1 noname -0.0400 22 N3 5.9811 -8.2539 1.2089 N.3 1 noname -0.0759 23 C15 4.8045 3.6909 -2.8046 C.3 1 noname 0.0037 24 C16 2.7780 3.0374 -4.1079 C.3 1 noname 0.0037 25 C17 7.3924 -8.5411 3.2615 C.2 1 noname -0.0441 26 C18 8.1364 -6.3449 4.1946 C.2 1 noname -0.0540 27 C19 5.3704 4.4847 -4.0298 C.3 1 noname -0.0330 28 C20 3.3979 3.2935 -5.5119 C.3 1 noname -0.0330 29 C21 8.0843 -7.7742 4.2493 C.2 1 noname -0.0512 30 C22 4.8110 3.9588 -5.3970 C.3 1 noname 0.0143 31 C23 4.9416 5.0021 -6.4100 C.2 1 noname -0.0561 32 C24 5.7032 4.7727 -7.5499 C.2 1 noname -0.0631 33 C25 4.3042 6.2248 -6.2344 C.2 1 noname -0.0631 34 C26 5.8275 5.7660 -8.5142 C.2 1 noname -0.0629 35 C27 4.4285 7.2181 -7.1988 C.2 1 noname -0.0629 36 C28 5.1901 6.9887 -8.3387 C.2 1 noname -0.0683 37 H1 4.0827 -2.1383 1.4665 H 1 noname 0.1452 38 H2 3.5451 -4.9278 0.9772 H 1 noname 0.0591 39 H3 3.7603 -1.9127 -3.4592 H 1 noname 0.0639 40 H4 3.7970 -0.1998 0.5971 H 1 noname 0.0639 41 H5 5.6455 -4.6175 -0.2690 H 1 noname 0.0338 42 H6 6.4096 -4.0732 1.3694 H 1 noname 0.0338 43 H7 3.8079 0.3664 -4.4489 H 1 noname 0.0639 44 H8 3.8173 2.1276 -0.3940 H 1 noname 0.0639 45 H9 4.9139 -3.2902 4.4336 H 1 noname 0.2213 46 H10 4.8466 -7.2618 -0.3488 H 1 noname 0.0792 47 H11 7.5394 -4.5329 3.1006 H 1 noname 0.0629 48 H12 5.8057 -9.2248 0.9925 H 1 noname 0.1522 49 H13 4.2971 4.4186 -2.1713 H 1 noname 0.0434 50 H14 5.6324 3.1048 -2.4058 H 1 noname 0.0434 51 H15 2.1465 2.1531 -4.1938 H 1 noname 0.0434 52 H16 2.3508 3.9815 -3.7700 H 1 noname 0.0434 53 H17 7.3664 -9.6303 3.2931 H 1 noname 0.0642 54 H18 8.6800 -5.7947 4.9626 H 1 noname 0.0622 55 H19 5.0029 5.5054 -3.9244 H 1 noname 0.0286 56 H20 6.4429 4.2906 -4.0463 H 1 noname 0.0286 57 H21 3.5531 2.3124 -5.9608 H 1 noname 0.0286 58 H22 2.7519 4.0214 -6.0028 H 1 noname 0.0286 59 H23 8.5855 -8.2934 5.0662 H 1 noname 0.0623 60 H24 5.4779 3.1253 -5.6178 H 1 noname 0.0353 61 H25 6.2030 3.8139 -7.6875 H 1 noname 0.0625 62 H26 3.7070 6.4047 -5.3405 H 1 noname 0.0625 63 H27 6.4247 5.5861 -9.4081 H 1 noname 0.0622 64 H28 3.9287 8.1770 -7.0611 H 1 noname 0.0622 65 H29 5.2876 7.7677 -9.0949 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 2 13 9 14 1 14 10 15 1 15 11 16 2 16 12 16 1 17 15 17 1 18 15 18 2 19 16 19 1 20 17 20 2 21 17 21 1 22 18 22 1 23 19 23 1 24 19 24 1 25 20 25 1 26 20 22 1 27 21 26 2 28 23 27 1 29 24 28 1 30 25 29 2 31 26 29 1 32 27 30 1 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 4 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 14 45 1 50 18 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 32 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1