@MOLECULE 119025700 45 47 1 SMALL USER_CHARGES @ATOM 1 F1 -4.8742 -4.3092 -3.7456 F 1 noname -0.1662 2 O1 -0.0004 3.4665 -0.3243 O.3 1 noname -0.2705 3 O2 3.4244 0.2900 -0.8500 O.2 1 noname -0.2656 4 O3 2.1654 3.8743 -1.7096 O.2 1 noname -0.2860 5 O4 6.1494 5.1848 0.8010 O.3 1 noname -0.3949 6 N1 1.4262 -0.4243 -0.0586 N.3 1 noname -0.1155 7 N2 -1.7659 1.3472 0.3120 N.2 1 noname -0.2262 8 N3 3.9519 2.8118 -0.8653 N.3 1 noname -0.0683 9 C1 0.1110 -0.1899 0.2598 C.2 1 noname 0.0349 10 C2 -0.4220 1.1474 0.1324 C.2 1 noname 0.0454 11 C3 -2.1558 -1.0080 0.7199 C.2 1 noname -0.0100 12 C4 -0.7664 -1.2521 0.5859 C.2 1 noname -0.0097 13 C5 -3.0747 -2.1051 1.0090 C.3 1 noname 0.0447 14 C6 1.7863 1.8915 -0.6339 C.2 1 noname 0.1271 15 C7 0.4457 2.1933 -0.2761 C.2 1 noname 0.0564 16 C8 2.2499 0.5651 -0.5223 C.2 1 noname 0.1378 17 C9 -2.6453 0.3238 0.5684 C.2 1 noname 0.0003 18 C10 -3.5489 -2.6858 -0.2438 C.2 1 noname -0.0569 19 C11 1.9444 -1.7263 0.0974 C.3 1 noname -0.0002 20 C12 2.6335 2.8947 -1.0899 C.2 1 noname 0.0610 21 C13 -4.4400 -3.7524 -0.2220 C.2 1 noname -0.0429 22 C14 -3.1092 -2.1722 -1.4582 C.2 1 noname -0.0429 23 C15 4.7181 3.9869 -0.7229 C.3 1 noname 0.0263 24 C16 -4.8914 -4.3053 -1.4148 C.2 1 noname -0.0087 25 C17 -3.5606 -2.7251 -2.6510 C.2 1 noname -0.0087 26 C18 5.3778 4.0014 0.6575 C.3 1 noname 0.0562 27 C19 -4.4517 -3.7916 -2.6292 C.2 1 noname 0.0187 28 H1 -0.3983 -2.1932 0.7245 H 1 noname 0.0643 29 H2 -3.9238 -1.7272 1.5787 H 1 noname 0.0366 30 H3 -2.5577 -2.8683 1.5906 H 1 noname 0.0366 31 H4 -3.6439 0.5149 0.6503 H 1 noname 0.0842 32 H5 2.2989 -2.0940 -0.8655 H 1 noname 0.0403 33 H6 1.1622 -2.3861 0.4727 H 1 noname 0.0403 34 H7 2.7727 -1.7052 0.8056 H 1 noname 0.0403 35 H8 4.3792 1.9434 -0.8007 H 1 noname 0.1314 36 H9 -4.7626 -4.1293 0.6692 H 1 noname 0.0626 37 H10 -2.4553 -1.3895 -1.4742 H 1 noname 0.0626 38 H11 4.0704 4.8576 -0.8252 H 1 noname 0.0456 39 H12 5.4881 4.0143 -1.4939 H 1 noname 0.0456 40 H13 -5.5453 -5.0879 -1.3988 H 1 noname 0.0653 41 H14 -3.2379 -2.3482 -3.5422 H 1 noname 0.0653 42 H15 4.6078 3.9740 1.4285 H 1 noname 0.0577 43 H16 6.0255 3.1307 0.7598 H 1 noname 0.0577 44 H17 6.5720 5.1940 1.6851 H 1 noname 0.2100 45 H18 -0.9400 3.4942 -0.0473 H 1 noname 0.2183 @BOND 1 1 27 1 2 2 15 1 3 2 45 1 4 3 16 2 5 4 20 2 6 5 26 1 7 5 44 1 8 6 9 1 9 6 16 1 10 6 19 1 11 7 10 1 12 7 17 2 13 8 20 1 14 8 23 1 15 8 35 1 16 9 10 2 17 9 12 1 18 10 15 1 19 11 12 2 20 11 13 1 21 11 17 1 22 12 28 1 23 13 18 1 24 13 29 1 25 13 30 1 26 14 15 2 27 14 16 1 28 14 20 1 29 17 31 1 30 18 21 2 31 18 22 1 32 19 32 1 33 19 33 1 34 19 34 1 35 21 24 1 36 21 36 1 37 22 25 2 38 22 37 1 39 23 26 1 40 23 38 1 41 23 39 1 42 24 27 2 43 24 40 1 44 25 27 1 45 25 41 1 46 26 42 1 47 26 43 1 @SUBSTRUCTURE 1 noname 1