@MOLECULE 172245 59 62 1 SMALL USER_CHARGES @ATOM 1 F1 1.4252 7.4896 3.0153 F 1 noname -0.1573 2 C1 0.8767 6.3100 3.0058 C.2 1 noname 0.0627 3 C2 1.5818 5.2106 3.5880 C.2 1 noname 0.0421 4 C3 -0.4024 6.1500 2.4189 C.2 1 noname 0.0096 5 C4 2.9328 5.2890 4.1291 C.2 1 noname 0.0313 6 C5 0.9842 3.9270 3.6305 C.2 1 noname 0.0120 7 C6 -0.9386 4.8392 2.4628 C.2 1 noname -0.0143 8 O1 3.3900 4.4556 4.9408 O.2 1 noname -0.2914 9 N1 3.7101 6.4345 3.6358 N.3 1 noname -0.0642 10 C7 -0.3168 3.6841 3.0593 C.2 1 noname -0.0286 11 C8 4.9628 6.5444 4.3810 C.3 1 noname 0.0310 12 C9 3.3072 7.2994 2.5977 C.3 1 noname -0.0051 13 C10 -0.9738 2.3623 3.0719 C.2 1 noname -0.0060 14 C11 4.8706 7.0646 5.8203 C.3 1 noname 0.0141 15 C12 5.8320 7.6219 3.7538 C.3 1 noname -0.0230 16 C13 -2.2854 2.0896 2.4972 C.2 1 noname 0.0107 17 C14 -0.2861 1.2529 3.6935 C.2 1 noname -0.0233 18 N2 6.2753 7.3389 6.1067 N.3 1 noname -0.3046 19 C15 6.7755 8.0031 4.8964 C.3 1 noname -0.0005 20 C16 -3.0627 2.9469 1.8974 C.1 1 noname -0.0200 21 C17 -2.8615 0.7912 2.5456 C.2 1 noname 0.0199 22 C18 -0.8899 -0.0247 3.7232 C.2 1 noname -0.0099 23 C19 6.3713 8.2563 7.2410 C.3 1 noname -0.0133 24 C20 -3.7705 3.7269 1.3506 C.1 1 noname -0.0287 25 N3 -2.1259 -0.1885 3.1572 N.2 1 noname -0.2620 26 C21 -4.1748 0.5151 1.9706 C.3 1 noname 0.0381 27 C22 -4.5311 4.5605 0.7662 C.2 1 noname -0.0258 28 C23 -4.4071 5.9506 1.0590 C.2 1 noname 0.0129 29 C24 -5.4972 4.1036 -0.1706 C.2 1 noname -0.0244 30 N4 -5.2544 6.8187 0.4014 N.2 1 noname -0.2633 31 C25 -6.3608 5.0216 -0.8365 C.2 1 noname -0.0315 32 C26 -6.1966 6.4045 -0.5083 C.2 1 noname 0.0172 33 N5 -6.9794 7.3160 -1.1016 N.3 1 noname -0.1209 34 H1 -0.9393 6.9818 1.9631 H 1 noname 0.0653 35 H2 1.5325 3.1156 4.1091 H 1 noname 0.0638 36 H3 -1.9152 4.7079 1.9969 H 1 noname 0.0630 37 H4 5.2946 5.5072 4.3343 H 1 noname 0.0485 38 H5 2.9752 6.7106 1.7425 H 1 noname 0.0399 39 H6 2.4877 7.9281 2.9460 H 1 noname 0.0399 40 H7 4.1470 7.9281 2.3020 H 1 noname 0.0399 41 H8 4.3367 8.0149 5.8253 H 1 noname 0.0446 42 H9 4.5480 6.2549 6.4749 H 1 noname 0.0446 43 H10 6.4227 7.1615 2.9618 H 1 noname 0.0296 44 H11 5.1988 8.4809 3.5322 H 1 noname 0.0296 45 H12 0.6978 1.3812 4.1446 H 1 noname 0.0645 46 H13 7.7528 7.5697 4.6842 H 1 noname 0.0431 47 H14 6.6803 9.0754 5.0673 H 1 noname 0.0431 48 H15 -0.4019 -0.8842 4.1828 H 1 noname 0.0839 49 H16 6.4495 7.6841 8.1655 H 1 noname 0.0394 50 H17 7.2548 8.8843 7.1266 H 1 noname 0.0394 51 H18 5.4811 8.8843 7.2767 H 1 noname 0.0394 52 H19 -4.8977 0.3632 2.7721 H 1 noname 0.0296 53 H20 -4.4866 1.3590 1.3552 H 1 noname 0.0296 54 H21 -4.1205 -0.3829 1.3552 H 1 noname 0.0296 55 H22 -3.6798 6.3415 1.7706 H 1 noname 0.0853 56 H23 -5.5766 3.0370 -0.3809 H 1 noname 0.0637 57 H24 -7.1060 4.6846 -1.5571 H 1 noname 0.0656 58 H25 -6.6109 8.2294 -1.3252 H 1 noname 0.1257 59 H26 -7.9380 7.0897 -1.3252 H 1 noname 0.1257 @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 2 8 5 9 1 9 6 10 2 10 7 10 1 11 11 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 18 19 1 25 20 24 3 26 21 25 2 27 21 26 1 28 22 25 1 29 24 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 4 34 1 38 6 35 1 39 7 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 12 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 19 46 1 50 19 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 26 52 1 56 26 53 1 57 26 54 1 58 28 55 1 59 29 56 1 60 31 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1