@MOLECULE 136474 48 53 1 SMALL USER_CHARGES @ATOM 1 F1 1.5091 -0.4436 7.0445 F 1 noname -0.1578 2 C1 1.9651 0.3138 6.0899 C.2 1 noname 0.0652 3 C2 3.1899 1.0456 6.2455 C.2 1 noname 0.0404 4 C3 1.2673 0.4435 4.8597 C.2 1 noname 0.0262 5 C4 3.7983 1.1559 7.5141 C.2 1 noname 0.0921 6 C5 3.7673 1.8357 5.2011 C.2 1 noname 0.0010 7 C6 1.8002 1.2850 3.8198 C.2 1 noname -0.0041 8 N1 5.0405 1.6101 7.7664 N.2 1 noname -0.2705 9 N2 3.1686 0.9895 8.6873 N.2 1 noname -0.1846 10 C7 3.0587 1.9593 3.9883 C.2 1 noname -0.0277 11 C8 1.0969 1.4727 2.5787 C.2 1 noname 0.0614 12 N3 5.1613 1.7698 9.0391 N.3 1 noname -0.0026 13 C9 4.0197 1.3969 9.6355 C.2 1 noname -0.0102 14 C10 1.4806 2.1768 1.4513 C.2 1 noname 0.0214 15 C11 -0.1661 0.9854 2.2020 C.2 1 noname 0.0444 16 N4 2.6260 2.8589 1.1838 N.2 1 noname -0.1905 17 N5 0.5204 2.1287 0.5044 N.3 1 noname -0.0573 18 N6 -0.4586 1.4094 0.9572 N.2 1 noname -0.2970 19 C12 2.8166 3.5008 -0.0071 C.2 1 noname 0.0804 20 C13 0.6162 2.7409 -0.7135 C.2 1 noname -0.0349 21 N7 4.0288 4.1337 -0.1505 N.3 1 noname -0.0672 22 C14 1.8007 3.4664 -1.0137 C.2 1 noname 0.0220 23 C15 4.7544 4.6145 0.9782 C.2 1 noname 0.1415 24 C16 4.8392 4.1967 -1.3265 C.3 1 noname 0.0921 25 O1 4.3261 5.2585 1.9603 O.2 1 noname -0.2289 26 O2 6.0881 4.1823 0.7148 O.3 1 noname -0.1843 27 C17 4.7170 5.5045 -2.0482 C.2 1 noname 0.0079 28 C18 6.2222 3.9081 -0.6949 C.3 1 noname 0.0800 29 N8 4.2293 5.5093 -3.3491 N.2 1 noname -0.2286 30 C19 5.0339 6.7532 -1.4238 C.2 1 noname 0.0000 31 C20 4.0285 6.6439 -4.1166 C.2 1 noname 0.0513 32 C21 4.8467 7.9520 -2.1612 C.2 1 noname 0.0142 33 C22 4.3522 7.8806 -3.4937 C.2 1 noname 0.0574 34 F2 4.1909 8.9836 -4.1645 F 1 noname -0.1573 35 H1 0.3320 -0.0974 4.7152 H 1 noname 0.0660 36 H2 4.7286 2.3339 5.3269 H 1 noname 0.0631 37 H3 3.4794 2.5699 3.1894 H 1 noname 0.0629 38 H4 5.9957 2.1218 9.4862 H 1 noname 0.1766 39 H5 3.8183 1.4209 10.7064 H 1 noname 0.1028 40 H6 -0.8317 0.3605 2.7973 H 1 noname 0.0864 41 H7 -0.2145 2.6543 -1.4139 H 1 noname 0.0815 42 H8 1.9242 3.9728 -1.9710 H 1 noname 0.0670 43 H9 4.5152 3.5089 -2.1075 H 1 noname 0.0569 44 H10 6.4271 2.8410 -0.7811 H 1 noname 0.0594 45 H11 6.9382 4.6335 -1.0811 H 1 noname 0.0594 46 H12 5.4120 6.7907 -0.4022 H 1 noname 0.0643 47 H13 3.6447 6.5693 -5.1340 H 1 noname 0.0870 48 H14 5.0800 8.9161 -1.7094 H 1 noname 0.0654 @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 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 2 34 27 30 1 35 29 31 1 36 30 32 2 37 31 33 2 38 32 33 1 39 33 34 1 40 4 35 1 41 6 36 1 42 10 37 1 43 12 38 1 44 13 39 1 45 15 40 1 46 20 41 1 47 22 42 1 48 24 43 1 49 28 44 1 50 28 45 1 51 30 46 1 52 31 47 1 53 32 48 1 @SUBSTRUCTURE 1 noname 1