@MOLECULE DB06817 53 55 1 SMALL USER_CHARGES @ATOM 1 F1 1.0543 -1.1860 -1.2332 F 1 noname -0.1655 2 C1 1.1429 -0.1901 -0.4008 C.2 1 noname 0.0231 3 C2 0.0237 0.1015 0.4442 C.2 1 noname -0.0062 4 C3 2.3558 0.5712 -0.3660 C.2 1 noname -0.0062 5 C4 0.1235 1.1904 1.3633 C.2 1 noname -0.0366 6 C5 2.4559 1.6602 0.5530 C.2 1 noname -0.0366 7 C6 1.3407 1.9505 1.4093 C.2 1 noname -0.0511 8 C7 1.4416 3.0664 2.3466 C.3 1 noname 0.0282 9 N1 0.9519 4.2156 1.6033 N.3 1 noname -0.0619 10 C8 0.9833 5.4365 2.4025 C.2 1 noname 0.0643 11 O1 1.3848 5.4810 3.5854 O.2 1 noname -0.2808 12 C9 0.4892 6.6118 1.6611 C.2 1 noname 0.1152 13 N2 0.4951 7.7969 2.3359 N.2 1 noname -0.1828 14 C10 0.0334 6.5472 0.3126 C.2 1 noname 0.0913 15 C11 0.0680 8.9481 1.7370 C.2 1 noname 0.0074 16 O2 0.0332 5.3817 -0.3687 O.3 1 noname -0.2539 17 C12 -0.4172 7.7411 -0.2859 C.2 1 noname 0.0895 18 N3 -0.3866 8.8895 0.4481 N.3 1 noname 0.0590 19 C13 0.0541 10.2099 2.4661 C.3 1 noname 0.0734 20 O3 -0.8357 7.7468 -1.4638 O.2 1 noname -0.2739 21 C14 -0.8475 10.0790 -0.1526 C.3 1 noname 0.0010 22 N4 -0.8239 10.0154 3.6178 N.3 1 noname -0.0454 23 C15 1.4683 10.5338 2.9519 C.3 1 noname -0.0399 24 C16 -0.4684 11.3662 1.6112 C.3 1 noname -0.0399 25 C17 -0.9718 11.2704 4.3281 C.2 1 noname 0.0929 26 O4 -0.6362 12.3798 3.8599 O.2 1 noname -0.2676 27 C18 -1.5649 11.0877 5.6697 C.2 1 noname 0.1657 28 O5 -1.8955 12.1549 6.4288 O.3 1 noname -0.2821 29 N5 -1.6906 9.9342 6.3589 N.2 1 noname -0.0974 30 C19 -2.0153 11.6343 7.6697 C.2 1 noname 0.1468 31 N6 -1.8895 10.2933 7.5880 N.2 1 noname -0.1257 32 C20 -2.2429 12.3955 8.8945 C.3 1 noname 0.0925 33 H1 -0.8873 -0.4944 0.3889 H 1 noname 0.0653 34 H2 3.1874 0.3262 -1.0267 H 1 noname 0.0653 35 H3 -0.7132 1.4367 2.0171 H 1 noname 0.0627 36 H4 3.3660 2.2582 0.5999 H 1 noname 0.0627 37 H5 0.7463 2.8798 3.1650 H 1 noname 0.0483 38 H6 2.4982 3.2326 2.5563 H 1 noname 0.0483 39 H7 0.6290 4.1711 0.6473 H 1 noname 0.1317 40 H8 0.0331 4.6487 0.2511 H 1 noname 0.2184 41 H9 -1.1245 10.7937 0.6224 H 1 noname 0.0404 42 H10 -0.0574 10.5030 -0.7722 H 1 noname 0.0404 43 H11 -1.7171 9.8598 -0.7722 H 1 noname 0.0404 44 H12 -1.2624 9.1450 3.8828 H 1 noname 0.1325 45 H13 1.4861 10.5379 4.0417 H 1 noname 0.0253 46 H14 2.1619 9.7796 2.5800 H 1 noname 0.0253 47 H15 1.7644 11.5147 2.5800 H 1 noname 0.0253 48 H16 -0.8289 12.1641 2.2605 H 1 noname 0.0253 49 H17 0.3368 11.7457 0.9821 H 1 noname 0.0253 50 H18 -1.2853 11.0127 0.9821 H 1 noname 0.0253 51 H19 -2.3975 11.7080 9.7262 H 1 noname 0.0318 52 H20 -1.3756 13.0234 9.0985 H 1 noname 0.0318 53 H21 -3.1256 13.0234 8.7734 H 1 noname 0.0318 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 14 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 17 20 2 21 17 18 1 22 18 21 1 23 19 22 1 24 19 23 1 25 19 24 1 26 22 25 1 27 25 26 2 28 25 27 1 29 27 28 1 30 27 29 2 31 28 30 1 32 29 31 1 33 30 32 1 34 30 31 2 35 3 33 1 36 4 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 16 40 1 43 21 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 24 50 1 53 32 51 1 54 32 52 1 55 32 53 1 @SUBSTRUCTURE 1 noname 1