@MOLECULE 125422 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 5.6023 -4.8507 -0.0250 F 1 noname -0.1465 2 C1 4.3990 -4.3578 -0.0649 C.2 1 noname 0.0783 3 C2 3.2493 -5.1664 -0.3156 C.2 1 noname 0.0787 4 C3 4.1330 -2.9645 0.1396 C.2 1 noname 0.0228 5 O1 3.4070 -6.4916 -0.5198 O.3 1 noname -0.2346 6 N1 1.9826 -4.6257 -0.3541 N.2 1 noname -0.2146 7 C4 2.8116 -2.3968 0.1001 C.2 1 noname 0.0044 8 C5 3.3293 -7.1745 0.7228 C.3 1 noname 0.0441 9 C6 1.7505 -3.2910 -0.1559 C.2 1 noname 0.0025 10 N2 2.6192 -1.0555 0.3034 N.3 1 noname 0.0154 11 C7 1.7025 -0.0145 0.3835 C.2 1 noname 0.0637 12 N3 2.5090 1.0622 0.6440 N.2 1 noname -0.2441 13 C8 0.2661 0.2249 0.2778 C.2 1 noname 0.0146 14 C9 2.0770 2.3461 0.8135 C.2 1 noname 0.0221 15 C10 -0.8346 -0.6509 0.0209 C.2 1 noname 0.0827 16 C11 -0.1558 1.5843 0.4609 C.2 1 noname 0.0078 17 C12 0.7073 2.6539 0.7260 C.2 1 noname -0.0224 18 N4 -2.1283 -0.1731 -0.0307 N.2 1 noname -0.2171 19 N5 -0.6588 -1.9786 -0.1818 N.2 1 noname -0.2385 20 C13 0.2124 4.0161 0.9021 C.3 1 noname 0.0856 21 C14 -3.1877 -0.9798 -0.2720 C.2 1 noname 0.0964 22 C15 -1.6968 -2.8226 -0.4271 C.2 1 noname 0.0686 23 O2 -0.4591 4.4320 -0.2779 O.3 1 noname -0.3856 24 C16 -0.7594 4.0568 2.0832 C.3 1 noname -0.0320 25 C17 1.3889 4.9546 1.1772 C.3 1 noname -0.0320 26 N6 -2.9511 -2.3042 -0.4680 N.2 1 noname -0.2273 27 N7 -4.4333 -0.4877 -0.3163 N.3 1 noname -0.0771 28 C18 -1.4683 -4.2487 -0.6409 C.3 1 noname 0.0696 29 H1 4.9777 -2.3038 0.3348 H 1 noname 0.0672 30 H2 3.3403 -8.2502 0.5475 H 1 noname 0.0535 31 H3 4.1822 -6.8987 1.3429 H 1 noname 0.0535 32 H4 2.4057 -6.8987 1.2318 H 1 noname 0.0535 33 H5 0.7196 -2.9399 -0.2019 H 1 noname 0.0857 34 H6 3.5408 -0.6734 0.4602 H 1 noname 0.1358 35 H7 2.8189 3.1183 1.0169 H 1 noname 0.0843 36 H8 -1.2170 1.8236 0.3932 H 1 noname 0.0635 37 H9 -0.7415 3.6603 -0.7743 H 1 noname 0.2112 38 H10 -1.0076 3.0392 2.3848 H 1 noname 0.0263 39 H11 -0.2943 4.5802 2.9185 H 1 noname 0.0263 40 H12 -1.6688 4.5802 1.7876 H 1 noname 0.0263 41 H13 1.5239 5.0623 2.2534 H 1 noname 0.0263 42 H14 2.2955 4.5394 0.7370 H 1 noname 0.0263 43 H15 1.1856 5.9308 0.7370 H 1 noname 0.0263 44 H16 -4.5813 0.5113 -0.3331 H 1 noname 0.1273 45 H17 -5.2241 -1.1157 -0.3331 H 1 noname 0.1273 46 H18 -1.3876 -4.7522 0.3225 H 1 noname 0.0312 47 H19 -2.3021 -4.6701 -1.2024 H 1 noname 0.0312 48 H20 -0.5445 -4.3885 -1.2024 H 1 noname 0.0312 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 1 30 22 26 1 31 4 29 1 32 8 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 14 35 1 38 16 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 46 27 44 1 47 27 45 1 48 28 46 1 49 28 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1