@MOLECULE 127388 61 65 1 SMALL USER_CHARGES @ATOM 1 F1 10.2553 5.0597 -0.3029 F 1 noname -0.1696 2 C1 8.9725 4.5888 -0.4139 C.3 1 noname 0.4010 3 F2 8.5995 3.9963 0.7648 F 1 noname -0.1696 4 F3 8.1254 5.6309 -0.6897 F 1 noname -0.1696 5 C2 8.9024 3.5615 -1.5456 C.3 1 noname 0.0950 6 N1 7.5345 3.0594 -1.6640 N.3 1 noname -0.2948 7 C3 6.6094 4.1974 -1.9651 C.3 1 noname 0.0001 8 C4 7.5272 1.8242 -2.5154 C.3 1 noname 0.0001 9 C5 5.2919 3.8110 -2.6978 C.3 1 noname -0.0237 10 C6 6.8375 1.9832 -3.8953 C.3 1 noname -0.0237 11 C7 5.4224 2.6419 -3.7387 C.3 1 noname 0.0260 12 N2 4.3006 1.7319 -3.7173 N.3 1 noname -0.0966 13 C8 4.2331 0.4920 -3.1548 C.2 1 noname 0.1315 14 C9 3.1155 1.9572 -4.3237 C.2 1 noname 0.0661 15 O1 5.1530 -0.0437 -2.4996 O.2 1 noname -0.2509 16 N3 3.0360 -0.0759 -3.4039 N.3 1 noname -0.1028 17 C10 2.6278 3.0347 -5.0977 C.2 1 noname 0.0541 18 C11 2.3279 0.8284 -4.0870 C.2 1 noname 0.0538 19 C12 2.6153 -1.3659 -3.0203 C.3 1 noname 0.0008 20 N4 3.3681 4.0945 -5.5200 N.2 1 noname -0.2180 21 C13 1.2581 2.9484 -5.5055 C.2 1 noname 0.0266 22 C14 0.9861 0.7549 -4.5110 C.2 1 noname 0.0380 23 C15 2.8424 5.0758 -6.3203 C.2 1 noname 0.0258 24 N5 0.5076 1.8426 -5.1853 N.2 1 noname -0.2298 25 C16 0.6883 3.9678 -6.2857 C.2 1 noname 0.0047 26 C17 3.6825 6.1178 -6.7562 C.2 1 noname -0.0312 27 C18 1.4807 5.0436 -6.6972 C.2 1 noname -0.0029 28 C19 4.7837 6.5376 -5.9299 C.2 1 noname 0.0183 29 C20 3.4595 6.7717 -8.0251 C.2 1 noname -0.0189 30 N6 5.5704 7.5636 -6.4028 N.2 1 noname -0.2592 31 C21 4.2829 7.8329 -8.4823 C.2 1 noname -0.0270 32 C22 5.3491 8.1963 -7.6162 C.2 1 noname 0.0324 33 N7 6.1713 9.1875 -7.9861 N.3 1 noname -0.1027 34 C23 7.4898 8.6958 -8.0758 C.3 1 noname -0.0073 35 C24 6.1197 10.2225 -7.0299 C.3 1 noname -0.0073 36 H1 9.1118 4.0852 -2.4784 H 1 noname 0.0524 37 H2 9.5116 2.7067 -1.2519 H 1 noname 0.0524 38 H3 6.3144 4.5804 -0.9882 H 1 noname 0.0431 39 H4 7.1666 4.8325 -2.6539 H 1 noname 0.0431 40 H5 8.5777 1.6192 -2.7217 H 1 noname 0.0431 41 H6 6.9303 1.1025 -1.9578 H 1 noname 0.0431 42 H7 4.6267 3.4395 -1.9183 H 1 noname 0.0296 43 H8 5.0146 4.6921 -3.2765 H 1 noname 0.0296 44 H9 7.4483 2.6848 -4.4633 H 1 noname 0.0296 45 H10 6.6731 0.9740 -4.2729 H 1 noname 0.0296 46 H11 5.2456 3.0760 -4.7228 H 1 noname 0.0477 47 H12 2.5935 -1.4325 -1.9326 H 1 noname 0.0404 48 H13 1.6174 -1.5552 -3.4159 H 1 noname 0.0404 49 H14 3.3097 -2.1071 -3.4159 H 1 noname 0.0404 50 H15 0.3454 -0.1070 -4.3251 H 1 noname 0.0857 51 H16 -0.3630 3.9243 -6.5703 H 1 noname 0.0646 52 H17 1.0456 5.8411 -7.2996 H 1 noname 0.0646 53 H18 5.0172 6.0875 -4.9651 H 1 noname 0.0847 54 H19 2.6363 6.4512 -8.6636 H 1 noname 0.0631 55 H20 4.1083 8.3347 -9.4341 H 1 noname 0.0656 56 H21 7.8907 8.5462 -7.0733 H 1 noname 0.0398 57 H22 7.4879 7.7466 -8.6117 H 1 noname 0.0398 58 H23 8.1099 9.4144 -8.6117 H 1 noname 0.0398 59 H24 6.1411 9.7932 -6.0283 H 1 noname 0.0398 60 H25 6.9780 10.8815 -7.1612 H 1 noname 0.0398 61 H26 5.2002 10.7929 -7.1612 H 1 noname 0.0398 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 2 19 16 19 1 20 16 18 1 21 17 20 2 22 17 21 1 23 18 22 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 24 2 28 23 26 1 29 23 27 2 30 25 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 5 36 1 41 5 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 19 47 1 52 19 48 1 53 19 49 1 54 22 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 31 55 1 60 34 56 1 61 34 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1