@MOLECULE 136498 51 56 1 SMALL USER_CHARGES @ATOM 1 F1 0.3380 -6.3096 5.0975 F 1 noname -0.1579 2 C1 0.3519 -5.7788 3.9098 C.2 1 noname 0.0470 3 C2 1.5539 -5.2012 3.4009 C.2 1 noname 0.0152 4 C3 -0.8314 -5.7747 3.1192 C.2 1 noname 0.0484 5 C4 1.6229 -4.6448 2.0935 C.2 1 noname -0.0081 6 C5 2.7449 -5.1808 4.2451 C.3 1 noname 0.0171 7 N1 -0.7357 -5.2400 1.8557 N.2 1 noname -0.2413 8 C6 0.4296 -4.7206 1.3168 C.2 1 noname 0.0054 9 C7 0.5025 -4.3400 -0.1016 C.3 1 noname 0.0921 10 N2 -0.4850 -3.4635 -0.6287 N.3 1 noname -0.0672 11 C8 0.2997 -5.6012 -0.9631 C.3 1 noname 0.0800 12 C9 -1.0285 -2.3370 -0.0143 C.2 1 noname 0.0804 13 C10 -0.8578 -4.0192 -1.8962 C.2 1 noname 0.1415 14 O1 -0.9328 -5.4139 -1.6469 O.3 1 noname -0.1843 15 N3 -1.0281 -2.2119 1.3718 N.2 1 noname -0.1905 16 C11 -1.6331 -1.3097 -0.8012 C.2 1 noname 0.0220 17 O2 -1.0678 -3.4158 -2.9706 O.2 1 noname -0.2289 18 C12 -1.6383 -1.1585 2.0017 C.2 1 noname 0.0214 19 C13 -2.2511 -0.2309 -0.1492 C.2 1 noname -0.0349 20 N4 -2.2331 -0.2247 1.2162 N.3 1 noname -0.0573 21 C14 -1.8389 -0.7823 3.3574 C.2 1 noname 0.0614 22 N5 -2.7967 0.6871 1.9275 N.2 1 noname -0.2970 23 C15 -1.4296 -1.3473 4.6307 C.2 1 noname -0.0041 24 C16 -2.5907 0.3997 3.2162 C.2 1 noname 0.0444 25 C17 -1.9918 -0.8531 5.8738 C.2 1 noname 0.0262 26 C18 -0.4295 -2.3703 4.6531 C.2 1 noname -0.0277 27 C19 -1.5742 -1.3636 7.1213 C.2 1 noname 0.0652 28 C20 -0.0011 -2.8960 5.9009 C.2 1 noname 0.0010 29 F2 -2.0524 -0.8990 8.2385 F 1 noname -0.1578 30 C21 -0.5997 -2.4168 7.1056 C.2 1 noname 0.0404 31 C22 0.0094 -2.8272 8.3021 C.2 1 noname 0.0921 32 N6 0.8300 -3.8843 8.4079 N.2 1 noname -0.2705 33 N7 0.0931 -2.0753 9.4099 N.2 1 noname -0.1846 34 N8 1.5952 -3.6449 9.4060 N.3 1 noname -0.0026 35 C23 1.1692 -2.5440 10.0471 C.2 1 noname -0.0102 36 H1 -1.7841 -6.1699 3.4715 H 1 noname 0.0870 37 H2 2.5352 -4.1880 1.7101 H 1 noname 0.0646 38 H3 2.4471 -5.1859 5.2936 H 1 noname 0.0280 39 H4 3.3536 -6.0604 4.0360 H 1 noname 0.0280 40 H5 3.3231 -4.2807 4.0360 H 1 noname 0.0280 41 H6 1.4345 -3.7753 -0.1235 H 1 noname 0.0569 42 H7 1.0728 -5.6293 -1.7311 H 1 noname 0.0594 43 H8 0.1552 -6.4569 -0.3037 H 1 noname 0.0594 44 H9 -1.6231 -1.3486 -1.8905 H 1 noname 0.0670 45 H10 -2.7335 0.5829 -0.6906 H 1 noname 0.0815 46 H11 -2.9736 1.0271 4.0211 H 1 noname 0.0864 47 H12 -2.7529 -0.0728 5.8704 H 1 noname 0.0660 48 H13 0.0030 -2.7466 3.7260 H 1 noname 0.0629 49 H14 0.7776 -3.6580 5.9336 H 1 noname 0.0631 50 H15 2.3904 -4.2201 9.6444 H 1 noname 0.1766 51 H16 1.6214 -2.1044 10.9361 H 1 noname 0.1028 @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 7 8 1 9 9 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 2 18 13 14 1 19 15 18 1 20 16 19 2 21 18 20 1 22 18 21 2 23 19 20 1 24 20 22 1 25 21 23 1 26 21 24 1 27 22 24 2 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 1 33 27 30 2 34 28 30 1 35 30 31 1 36 31 32 2 37 31 33 1 38 32 34 1 39 33 35 2 40 34 35 1 41 4 36 1 42 5 37 1 43 6 38 1 44 6 39 1 45 6 40 1 46 9 41 1 47 11 42 1 48 11 43 1 49 16 44 1 50 19 45 1 51 24 46 1 52 25 47 1 53 26 48 1 54 28 49 1 55 34 50 1 56 35 51 1 @SUBSTRUCTURE 1 noname 1