@MOLECULE 91864533 48 51 1 SMALL USER_CHARGES @ATOM 1 F1 7.1095 -2.6080 3.0513 F 1 noname -0.2509 2 O1 -0.9451 4.0459 -0.4759 O.2 1 noname -0.2836 3 N1 1.1807 0.1451 -0.1251 N.3 1 noname 0.0124 4 N2 1.3809 1.4308 -0.1137 N.2 1 noname -0.2521 5 C1 2.1819 -0.8439 -0.2113 C.3 1 noname -0.0219 6 C2 3.1331 -0.7119 0.9798 C.3 1 noname -0.0353 7 C3 -0.1349 -0.0798 -0.0413 C.2 1 noname -0.0443 8 C4 4.2195 -1.7851 0.8863 C.3 1 noname -0.0492 9 C5 -0.7732 1.1739 -0.0363 C.2 1 noname 0.0203 10 C6 0.2261 2.1290 -0.0444 C.2 1 noname 0.0657 11 C7 5.1707 -1.6531 2.0774 C.3 1 noname -0.0245 12 C8 -0.8570 -1.2995 0.0564 C.2 1 noname -0.0324 13 C9 0.0754 3.5099 0.0075 C.2 1 noname 0.0990 14 C10 -2.1886 1.3000 -0.0174 C.2 1 noname -0.0231 15 C11 1.0596 4.2947 0.5971 C.2 1 noname -0.0021 16 C12 0.9089 5.6755 0.6490 C.2 1 noname -0.0044 17 C13 6.2571 -2.7264 1.9839 C.3 1 noname 0.0895 18 C14 -2.2826 -1.1897 0.0685 C.2 1 noname -0.0488 19 C15 -2.9344 0.0850 0.0252 C.2 1 noname -0.0510 20 C16 1.8931 6.4603 1.2386 C.2 1 noname -0.0282 21 C17 2.1944 3.6987 1.1347 C.2 1 noname -0.0106 22 C18 -0.2259 6.2715 0.1114 C.2 1 noname -0.0374 23 C19 3.0279 5.8643 1.7762 C.2 1 noname -0.0254 24 C20 3.1786 4.4835 1.7243 C.2 1 noname -0.0415 25 C21 1.7424 7.8412 1.2906 C.2 1 noname -0.0460 26 C22 -0.3766 7.6524 0.1634 C.2 1 noname -0.0556 27 C23 0.6076 8.4372 0.7529 C.2 1 noname -0.0567 28 H1 1.7196 -1.8310 -0.1993 H 1 noname 0.0490 29 H2 2.7406 -0.7156 -1.1384 H 1 noname 0.0490 30 H3 2.5745 -0.8402 1.9069 H 1 noname 0.0283 31 H4 3.5955 0.2751 0.9679 H 1 noname 0.0283 32 H5 3.7572 -2.7722 0.8983 H 1 noname 0.0268 33 H6 4.7782 -1.6568 -0.0408 H 1 noname 0.0268 34 H7 4.6121 -1.7814 3.0045 H 1 noname 0.0293 35 H8 5.6331 -0.6661 2.0655 H 1 noname 0.0293 36 H9 -0.3854 -2.2020 0.1146 H 1 noname 0.0643 37 H10 -2.6468 2.2111 -0.0335 H 1 noname 0.0630 38 H11 5.7948 -3.7134 1.9959 H 1 noname 0.0623 39 H12 6.8158 -2.5980 1.0568 H 1 noname 0.0623 40 H13 -2.8479 -2.0378 0.1088 H 1 noname 0.0623 41 H14 -3.9537 0.1247 0.0248 H 1 noname 0.0622 42 H15 2.3050 2.6854 1.0966 H 1 noname 0.0630 43 H16 -0.9481 5.6956 -0.3212 H 1 noname 0.0629 44 H17 3.7501 6.4402 2.2088 H 1 noname 0.0629 45 H18 4.0113 4.0461 2.1188 H 1 noname 0.0623 46 H19 2.4646 8.4171 1.7232 H 1 noname 0.0629 47 H20 -1.2093 8.0898 -0.2311 H 1 noname 0.0622 48 H21 0.4970 9.4505 0.7911 H 1 noname 0.0622 @BOND 1 1 17 1 2 2 13 2 3 3 4 1 4 3 5 1 5 3 7 1 6 4 10 2 7 5 6 1 8 5 28 1 9 5 29 1 10 6 8 1 11 6 30 1 12 6 31 1 13 7 9 1 14 7 12 2 15 8 11 1 16 8 32 1 17 8 33 1 18 9 10 1 19 9 14 2 20 10 13 1 21 11 17 1 22 11 34 1 23 11 35 1 24 12 18 1 25 12 36 1 26 13 15 1 27 14 19 1 28 14 37 1 29 15 16 1 30 15 21 2 31 16 20 1 32 16 22 2 33 17 38 1 34 17 39 1 35 18 19 2 36 18 40 1 37 19 41 1 38 20 23 1 39 20 25 2 40 21 24 1 41 21 42 1 42 22 26 1 43 22 43 1 44 23 24 2 45 23 44 1 46 24 45 1 47 25 27 1 48 25 46 1 49 26 27 2 50 26 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1