@MOLECULE 56947515 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 7.3775 6.8093 1.8131 F 1 noname -0.1660 2 F2 6.0301 7.0983 3.5776 F 1 noname -0.1660 3 F3 5.2599 7.4694 1.5084 F 1 noname -0.1660 4 N1 1.4103 -1.0361 -0.5929 N.3 1 noname 0.0862 5 N2 -0.7353 -1.1409 -1.2996 N.3 1 noname 0.0707 6 N3 -0.5887 2.4801 -1.7190 N.2 1 noname -0.2478 7 N4 5.1732 -1.1128 -0.0177 N.2 1 noname -0.2415 8 N5 0.2088 -3.1203 -1.0864 N.2 1 noname -0.1573 9 N6 5.8782 2.9680 2.7182 N.2 1 noname -0.2570 10 N7 7.3997 4.4146 3.6437 N.3 1 noname -0.1108 11 N8 6.8169 -2.0875 3.7027 N.1 1 noname -0.1917 12 N9 1.4016 -5.3444 -1.0812 N.1 1 noname -0.1345 13 C1 0.9286 0.2559 -0.7991 C.2 1 noname -0.0070 14 C2 -0.3662 0.1390 -1.3339 C.2 1 noname -0.0042 15 C3 1.3579 1.6010 -0.5655 C.2 1 noname 0.0076 16 C4 0.3617 -1.8383 -0.9148 C.2 1 noname 0.0222 17 C5 2.7390 -1.4712 -0.2131 C.2 1 noname -0.0059 18 C6 0.5966 2.6847 -1.1234 C.2 1 noname 0.0279 19 C7 2.4355 1.9719 0.2715 C.2 1 noname -0.0201 20 C8 -1.1197 1.2399 -1.8089 C.2 1 noname 0.0026 21 C9 2.9223 3.2971 0.4082 C.2 1 noname -0.0351 22 C10 6.7076 -2.7007 1.0848 C.3 1 noname 0.0936 23 C11 -2.0316 -1.6058 -1.7589 C.3 1 noname -0.0369 24 C12 5.3900 -2.3316 0.5568 C.2 1 noname 0.0101 25 C13 3.0103 -2.7195 0.4474 C.2 1 noname -0.0263 26 C14 1.0471 3.9986 -1.0410 C.2 1 noname -0.0110 27 C15 3.9317 -0.7163 -0.4508 C.2 1 noname 0.0113 28 C16 2.1961 4.2880 -0.3112 C.2 1 noname -0.0333 29 C17 4.3031 -3.2097 0.7030 C.2 1 noname -0.0136 30 C18 4.0722 3.6097 1.2331 C.2 1 noname -0.0335 31 C19 7.7930 -1.9267 0.3340 C.3 1 noname -0.0410 32 C20 6.8901 -4.2175 1.0011 C.3 1 noname -0.0410 33 C21 4.5468 4.9459 1.3771 C.2 1 noname 0.0001 34 C22 4.8101 2.6344 1.9562 C.2 1 noname 0.0066 35 C23 6.7703 -2.3491 2.5859 C.1 1 noname 0.0694 36 C24 5.6642 5.2777 2.1760 C.2 1 noname 0.0116 37 C25 6.3251 4.2365 2.8518 C.2 1 noname 0.0553 38 C26 0.8590 -4.3327 -1.0836 C.1 1 noname 0.1317 39 C27 6.0906 6.6891 2.2705 C.3 1 noname 0.4191 40 H1 2.8324 1.2220 0.8088 H 1 noname 0.0636 41 H2 -2.0456 1.1322 -2.2183 H 1 noname 0.0846 42 H3 -1.8946 -2.3218 -2.5693 H 1 noname 0.0280 43 H4 -2.5582 -2.0866 -0.9345 H 1 noname 0.0280 44 H5 -2.6154 -0.7582 -2.1179 H 1 noname 0.0280 45 H6 2.2645 -3.3040 0.8030 H 1 noname 0.0630 46 H7 0.5381 4.7466 -1.5022 H 1 noname 0.0645 47 H8 3.8997 0.1741 -0.9505 H 1 noname 0.0845 48 H9 2.4503 5.2672 -0.3216 H 1 noname 0.0629 49 H10 4.4321 -4.1725 1.0626 H 1 noname 0.0642 50 H11 8.7722 -2.2010 0.7264 H 1 noname 0.0250 51 H12 7.7454 -2.1711 -0.7272 H 1 noname 0.0250 52 H13 7.8701 -4.4878 1.3943 H 1 noname 0.0250 53 H14 6.1147 -4.7096 1.5881 H 1 noname 0.0250 54 H15 6.8154 -4.5355 -0.0388 H 1 noname 0.0250 55 H16 7.6347 -0.8566 0.4678 H 1 noname 0.0250 56 H17 4.0836 5.7120 0.8996 H 1 noname 0.0637 57 H18 4.5911 1.6392 1.9521 H 1 noname 0.0846 58 H19 7.6835 3.5586 4.0009 H 1 noname 0.1258 59 H20 7.1679 5.0091 4.3743 H 1 noname 0.1258 @BOND 1 1 39 1 2 2 39 1 3 3 39 1 4 4 13 1 5 4 16 1 6 4 17 1 7 5 14 1 8 5 16 1 9 5 23 1 10 6 18 2 11 6 20 1 12 7 24 2 13 7 27 1 14 8 16 2 15 8 38 1 16 9 34 2 17 9 37 1 18 10 37 1 19 10 58 1 20 10 59 1 21 11 35 3 22 12 38 3 23 13 14 1 24 13 15 2 25 14 20 2 26 15 18 1 27 15 19 1 28 17 25 1 29 17 27 2 30 18 26 1 31 19 21 2 32 19 40 1 33 20 41 1 34 21 28 1 35 21 30 1 36 22 24 1 37 22 31 1 38 22 32 1 39 22 35 1 40 23 42 1 41 23 43 1 42 23 44 1 43 24 29 1 44 25 29 2 45 25 45 1 46 26 28 2 47 26 46 1 48 27 47 1 49 28 48 1 50 29 49 1 51 30 33 2 52 30 34 1 53 31 50 1 54 31 51 1 55 31 55 1 56 32 52 1 57 32 53 1 58 32 54 1 59 33 36 1 60 33 56 1 61 34 57 1 62 36 37 2 63 36 39 1 @SUBSTRUCTURE 1 noname 1