@MOLECULE DB06997 47 50 1 SMALL USER_CHARGES @ATOM 1 F1 -4.5053 -2.3522 0.5563 F 1 noname -0.1536 2 C1 -3.4146 -2.9572 0.9265 C.2 1 noname 0.0621 3 C2 -2.1765 -2.4514 0.5479 C.2 1 noname 0.0520 4 C3 -3.4875 -4.1094 1.7006 C.2 1 noname 0.0271 5 O1 -2.1057 -1.3324 -0.2039 O.3 1 noname -0.1887 6 C4 -1.0112 -3.0978 0.9434 C.2 1 noname -0.0008 7 C5 -2.3222 -4.7558 2.0961 C.2 1 noname -0.0131 8 C6 -0.8116 -1.0337 -0.4456 C.2 1 noname 0.0211 9 C7 -1.0841 -4.2500 1.7175 C.2 1 noname -0.0270 10 N1 -2.3924 -5.8665 2.8424 N.3 1 noname -0.1327 11 C8 -0.0849 -0.1951 0.4375 C.2 1 noname -0.0034 12 C9 -0.1481 -1.5533 -1.5913 C.2 1 noname -0.0220 13 C10 -3.4463 -6.6860 2.7265 C.2 1 noname 0.0771 14 C11 1.2629 0.1008 0.1903 C.2 1 noname 0.0806 15 C12 -0.4742 0.4929 1.5810 C.2 1 noname -0.0260 16 C13 1.2222 -1.2115 -1.8167 C.2 1 noname 0.0005 17 O2 -4.3639 -6.4143 1.9223 O.2 1 noname -0.2676 18 N2 -3.5165 -7.7968 3.4728 N.3 1 noname 0.0896 19 N3 1.8924 -0.4017 -0.9240 N.2 1 noname -0.2621 20 N4 1.7075 0.9194 1.1577 N.3 1 noname -0.0258 21 C14 0.6745 1.1738 1.9913 C.2 1 noname -0.1109 22 C15 -4.5704 -8.6163 3.3570 C.2 1 noname 0.0882 23 O3 -5.4879 -8.3446 2.5527 O.2 1 noname -0.2867 24 C16 -4.6469 -9.8265 4.1700 C.3 1 noname 0.0468 25 C17 -5.8808 -10.5431 3.8611 C.2 1 noname -0.0537 26 C18 -6.1754 -11.7337 4.5151 C.2 1 noname -0.0383 27 C19 -6.7609 -10.0349 2.9129 C.2 1 noname -0.0383 28 C20 -7.3501 -12.4161 4.2210 C.2 1 noname -0.0067 29 C21 -7.9357 -10.7172 2.6187 C.2 1 noname -0.0067 30 C22 -8.2303 -11.9078 3.2728 C.2 1 noname 0.0229 31 F2 -9.3298 -12.5464 2.9974 F 1 noname -0.1655 32 H1 -4.4584 -4.5060 1.9975 H 1 noname 0.0671 33 H2 -0.0403 -2.7012 0.6465 H 1 noname 0.0651 34 H3 -0.1703 -4.7569 2.0277 H 1 noname 0.0640 35 H4 -1.6510 -6.0861 3.4922 H 1 noname 0.1385 36 H5 -0.6811 -2.2031 -2.2853 H 1 noname 0.0666 37 H6 -1.4582 0.4974 2.0501 H 1 noname 0.0644 38 H7 1.7674 -1.5760 -2.6873 H 1 noname 0.0840 39 H8 -2.7751 -8.0163 4.1226 H 1 noname 0.1414 40 H9 2.6477 1.2784 1.2429 H 1 noname 0.1537 41 H10 0.7553 1.8271 2.8601 H 1 noname 0.0789 42 H11 -3.8234 -10.4684 3.8571 H 1 noname 0.0411 43 H12 -4.7221 -9.5037 5.2084 H 1 noname 0.0411 44 H13 -5.4852 -12.1323 5.2587 H 1 noname 0.0626 45 H14 -6.5299 -9.1012 2.4000 H 1 noname 0.0626 46 H15 -7.5812 -13.3497 4.7339 H 1 noname 0.0653 47 H16 -8.6259 -10.3186 1.8751 H 1 noname 0.0653 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 2 17 13 17 2 18 13 18 1 19 14 19 2 20 14 20 1 21 15 21 2 22 16 19 1 23 18 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 4 32 1 36 6 33 1 37 9 34 1 38 10 35 1 39 12 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 24 42 1 46 24 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1