@MOLECULE DB03737 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 0.3262 -3.4976 1.4360 F 1 noname -0.1604 2 C1 0.6097 -2.2442 1.2061 C.2 1 noname 0.0406 3 C2 -0.3812 -1.2804 0.8338 C.2 1 noname 0.0526 4 C3 1.9853 -1.9233 1.2988 C.2 1 noname 0.0093 5 C4 -1.6414 -1.6356 0.7853 C.1 1 noname -0.0152 6 C5 0.0582 0.0408 0.5290 C.2 1 noname 0.0190 7 C6 2.4131 -0.5968 1.0821 C.2 1 noname -0.0230 8 C7 -2.7703 -1.9809 0.6387 C.1 1 noname -0.0541 9 C8 1.4254 0.3485 0.7109 C.2 1 noname -0.0004 10 C9 -0.5580 1.2080 0.0954 C.2 1 noname 0.0589 11 C10 -4.0364 -2.3792 0.3335 C.3 1 noname 0.1323 12 N1 1.6174 1.6682 0.5784 N.3 1 noname -0.1343 13 C11 0.3892 2.1896 0.3096 C.2 1 noname 0.1024 14 C12 -1.7425 1.2402 -0.5560 C.2 1 noname 0.0077 15 O1 -4.8390 -1.2166 0.1767 O.3 1 noname -0.3785 16 C13 -4.0526 -3.2699 -0.9435 C.3 1 noname 0.0679 17 O2 0.1563 3.4084 0.4089 O.2 1 noname -0.2751 18 C14 -2.5083 2.1367 -1.2832 C.2 1 noname -0.0919 19 N2 -5.4315 -3.7705 -1.0644 N.3 1 noname -0.3225 20 C15 -3.6404 -2.6366 -2.3137 C.3 1 noname 0.0699 21 N3 -3.8231 1.9125 -1.5235 N.3 1 noname -0.0799 22 C16 -2.1151 3.2669 -2.0138 C.2 1 noname 0.0171 23 O3 -3.8565 -3.5721 -3.3626 O.3 1 noname -0.3915 24 C17 -2.1611 -2.2399 -2.4589 C.3 1 noname -0.0373 25 C18 -4.2943 2.8575 -2.3645 C.2 1 noname -0.0996 26 O4 -0.8332 3.7794 -2.0974 O.3 1 noname -0.2696 27 C19 -3.2565 3.7235 -2.6759 C.2 1 noname -0.0039 28 C20 0.0431 3.0195 -2.9473 C.3 1 noname 0.0424 29 H1 2.7148 -2.6973 1.5370 H 1 noname 0.0654 30 H2 3.4598 -0.3149 1.1963 H 1 noname 0.0640 31 H3 -4.3880 -2.9061 1.2206 H 1 noname 0.0759 32 H4 2.4948 2.1613 0.6627 H 1 noname 0.1374 33 H5 -2.2163 0.2624 -0.4703 H 1 noname 0.0651 34 H6 -5.0764 -0.8727 1.0410 H 1 noname 0.2119 35 H7 -3.3193 -4.0592 -0.7783 H 1 noname 0.0527 36 H8 -6.2031 -3.1201 -1.1059 H 1 noname 0.1188 37 H9 -5.6061 -4.7644 -1.1059 H 1 noname 0.1188 38 H10 -4.2761 -1.7610 -2.4452 H 1 noname 0.0614 39 H11 -4.3687 1.1565 -1.1350 H 1 noname 0.1522 40 H12 -3.7850 -4.4643 -3.0155 H 1 noname 0.2104 41 H13 -1.7180 -2.1211 -1.4702 H 1 noname 0.0257 42 H14 -1.6281 -3.0184 -3.0048 H 1 noname 0.0257 43 H15 -2.0890 -1.2992 -3.0048 H 1 noname 0.0257 44 H16 -5.3215 2.9112 -2.7251 H 1 noname 0.0790 45 H17 -3.3250 4.5996 -3.3208 H 1 noname 0.0664 46 H18 0.7234 2.4295 -2.3331 H 1 noname 0.0535 47 H19 -0.5480 2.3541 -3.5766 H 1 noname 0.0535 48 H20 0.6182 3.6988 -3.5766 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 3 8 6 9 2 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 1 13 10 13 1 14 10 14 2 15 11 15 1 16 11 16 1 17 12 13 1 18 13 17 2 19 14 18 1 20 16 19 1 21 16 20 1 22 18 21 1 23 18 22 2 24 20 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 22 27 1 29 25 27 2 30 26 28 1 31 4 29 1 32 7 30 1 33 11 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 27 45 1 48 28 46 1 49 28 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1