@MOLECULE 60194102 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 0.3213 4.1613 0.9312 S.2 1 noname -0.0814 2 F1 -0.4746 5.0791 -0.6589 F 1 noname -0.1493 3 F2 0.3707 7.0621 -2.5527 F 1 noname -0.1659 4 F3 -1.6510 7.4839 -1.6883 F 1 noname -0.1659 5 F4 -1.3500 7.5303 -3.9063 F 1 noname -0.1659 6 O1 -1.3463 0.0781 -1.5830 O.2 1 noname -0.2620 7 O2 5.2842 -4.0664 6.8027 O.3 1 noname -0.3468 8 N1 -0.7279 1.5974 1.3906 N.3 1 noname -0.1375 9 N2 -1.0700 2.3352 -0.7182 N.3 1 noname -0.0705 10 N3 2.1224 0.5947 3.3980 N.2 1 noname -0.2540 11 N4 4.9099 -3.5644 4.6643 N.2 1 noname -0.2066 12 N5 -2.4052 6.4178 -5.8403 N.1 1 noname -0.1822 13 C1 -1.7030 0.7526 0.8067 C.3 1 noname 0.1008 14 C2 -1.3642 0.9275 -0.6661 C.2 1 noname 0.1632 15 C3 -3.0979 1.3187 1.0799 C.3 1 noname -0.0376 16 C4 -1.7396 -0.6877 1.3216 C.3 1 noname -0.0376 17 C5 -0.4817 2.7137 0.5444 C.2 1 noname 0.0972 18 C6 0.0166 1.2617 2.4917 C.2 1 noname 0.0024 19 C7 -1.3523 3.1955 -1.8002 C.2 1 noname 0.0496 20 C8 -0.5843 1.0525 3.7810 C.2 1 noname -0.0189 21 C9 1.4158 1.0331 2.3204 C.2 1 noname 0.0191 22 C10 -1.0318 4.6076 -1.7358 C.2 1 noname 0.0978 23 C11 1.5504 0.3551 4.6274 C.2 1 noname -0.0023 24 C12 -1.9773 2.7005 -3.0118 C.2 1 noname 0.0017 25 C13 0.1695 0.5902 4.8879 C.2 1 noname -0.0252 26 C14 2.3960 -0.1734 5.7001 C.3 1 noname 0.0381 27 C15 -1.3077 5.4934 -2.8132 C.2 1 noname 0.0865 28 C16 2.9537 -1.5349 5.2780 C.3 1 noname -0.0401 29 C17 -2.2703 3.5515 -4.1124 C.2 1 noname -0.0057 30 C18 -1.9206 4.9270 -3.9705 C.2 1 noname 0.0463 31 C19 3.7617 -2.1603 6.4127 C.3 1 noname 0.0862 32 C20 -0.9795 6.9141 -2.7390 C.3 1 noname 0.4202 33 C21 4.6040 -3.2789 5.9449 C.2 1 noname 0.0975 34 C22 -2.1772 5.7164 -4.9605 C.1 1 noname 0.0724 35 C23 6.1816 -4.7220 6.0399 C.2 1 noname 0.0605 36 C24 5.9486 -4.4020 4.7042 C.2 1 noname 0.0520 37 H1 -2.5239 -1.2391 0.8031 H 1 noname 0.0254 38 H2 -1.9439 -0.6857 2.3923 H 1 noname 0.0254 39 H3 -0.7770 -1.1644 1.1363 H 1 noname 0.0254 40 H4 -3.8484 0.6685 0.6305 H 1 noname 0.0254 41 H5 -3.2629 1.3746 2.1559 H 1 noname 0.0254 42 H6 -3.1760 2.3165 0.6480 H 1 noname 0.0254 43 H7 -1.5792 1.2420 3.9019 H 1 noname 0.0640 44 H8 1.8702 1.1928 1.4213 H 1 noname 0.0856 45 H9 -2.2141 1.7105 -3.0763 H 1 noname 0.0641 46 H10 -0.2469 0.4366 5.8063 H 1 noname 0.0642 47 H11 1.8024 -0.2892 6.6069 H 1 noname 0.0332 48 H12 3.2634 0.4638 5.8725 H 1 noname 0.0332 49 H13 2.1307 -2.1974 5.0100 H 1 noname 0.0275 50 H14 3.5735 -1.4401 4.3864 H 1 noname 0.0275 51 H15 -2.7090 3.1959 -4.9617 H 1 noname 0.0637 52 H16 3.0835 -2.5159 7.1885 H 1 noname 0.0354 53 H17 4.4271 -1.4362 6.8829 H 1 noname 0.0354 54 H18 6.9100 -5.3480 6.3833 H 1 noname 0.0918 55 H19 6.4761 -4.7457 3.9017 H 1 noname 0.0861 @BOND 1 1 17 2 2 2 22 1 3 3 32 1 4 4 32 1 5 5 32 1 6 6 14 2 7 7 33 1 8 7 35 1 9 8 13 1 10 8 17 1 11 8 18 1 12 9 14 1 13 9 17 1 14 9 19 1 15 10 21 1 16 10 23 2 17 11 33 2 18 11 36 1 19 12 34 3 20 13 14 1 21 13 15 1 22 13 16 1 23 15 40 1 24 15 41 1 25 15 42 1 26 16 37 1 27 16 38 1 28 16 39 1 29 18 20 1 30 18 21 2 31 19 22 2 32 19 24 1 33 20 25 2 34 20 43 1 35 21 44 1 36 22 27 1 37 23 25 1 38 23 26 1 39 24 29 2 40 24 45 1 41 25 46 1 42 26 28 1 43 26 47 1 44 26 48 1 45 27 30 2 46 27 32 1 47 28 31 1 48 28 49 1 49 28 50 1 50 29 30 1 51 29 51 1 52 30 34 1 53 31 33 1 54 31 52 1 55 31 53 1 56 35 36 2 57 35 54 1 58 36 55 1 @SUBSTRUCTURE 1 noname 1