@MOLECULE 39 42 1 SMALL USER_CHARGES @ATOM 1 C1 -6.2877 2.0419 0.0000 C.2 1 noname -0.0127 2 C2 -7.3591 2.8627 0.0000 C.2 1 noname 0.0271 3 C3 -7.1814 4.2451 -0.0000 C.2 1 noname 0.0670 4 O1 -8.1685 5.0170 -0.0000 O.2 1 noname -0.3029 5 C4 -5.8876 4.7602 -0.0000 C.2 1 noname 0.0271 6 C5 -4.8300 3.9241 -0.0000 C.2 1 noname -0.0127 7 C6 -4.9919 2.5417 -0.0000 C.2 1 noname -0.0329 8 C7 -3.9186 1.7185 -0.0000 C.2 1 noname -0.1243 9 N1 -3.8624 0.4324 0.0000 N.3 1 noname -0.0345 10 C8 -2.6227 -0.0819 0.0000 C.2 1 noname -0.0708 11 C9 -1.8115 1.0300 -0.0000 C.2 1 noname -0.0666 12 N2 -2.6783 2.0429 -0.0000 N.3 1 noname -0.0341 13 C10 -0.4196 1.4411 -0.0000 C.2 1 noname -0.0141 14 C11 0.7347 0.6110 -0.0001 C.2 1 noname -0.0092 15 C12 2.0504 1.1164 -0.0000 C.2 1 noname 0.0032 16 N3 2.2649 2.4493 0.0000 N.2 1 noname -0.2531 17 C13 1.2384 3.3230 0.0000 C.2 1 noname 0.0032 18 C14 -0.0815 2.8408 0.0000 C.2 1 noname -0.0092 19 C15 -2.5582 -1.5312 0.0000 C.2 1 noname -0.0367 20 C16 -3.7681 -2.3074 -0.0000 C.2 1 noname -0.0261 21 C17 -3.8091 -3.7135 -0.0000 C.2 1 noname -0.0021 22 C18 -2.6190 -4.4463 -0.0000 C.2 1 noname 0.0248 23 C19 -1.4034 -3.7535 0.0001 C.2 1 noname -0.0021 24 C20 -1.3926 -2.3442 0.0002 C.2 1 noname -0.0261 25 F1 -2.6497 -5.7506 -0.0001 F 1 noname -0.1651 26 H1 -6.4702 0.9673 0.0000 H 1 noname 0.0631 27 H2 -8.3532 2.4157 0.0000 H 1 noname 0.0663 28 H3 -5.6998 5.8339 -0.0000 H 1 noname 0.0663 29 H4 -3.8353 4.3696 -0.0000 H 1 noname 0.0631 30 H5 -4.7083 -0.1194 0.0000 H 1 noname 0.1352 31 H6 -2.4067 3.0157 -0.0000 H 1 noname 0.1352 32 H7 0.6038 -0.4711 -0.0003 H 1 noname 0.0645 33 H8 2.9219 0.4617 -0.0000 H 1 noname 0.0839 34 H9 1.4690 4.3883 0.0001 H 1 noname 0.0839 35 H10 -0.8779 3.5850 0.0000 H 1 noname 0.0645 36 H11 -4.7277 -1.7904 -0.0001 H 1 noname 0.0630 37 H12 -4.7655 -4.2364 -0.0001 H 1 noname 0.0653 38 H13 -0.4665 -4.3105 0.0001 H 1 noname 0.0653 39 H14 -0.4204 -1.8513 0.0003 H 1 noname 0.0630 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 2 6 6 7 1 7 1 7 1 8 7 8 2 9 8 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 8 12 1 14 11 13 1 15 13 14 2 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 13 18 1 21 10 19 1 22 19 20 2 23 20 21 1 24 21 22 2 25 22 23 1 26 23 24 2 27 19 24 1 28 22 25 1 29 1 26 1 30 2 27 1 31 5 28 1 32 6 29 1 33 9 30 1 34 12 31 1 35 14 32 1 36 15 33 1 37 17 34 1 38 18 35 1 39 20 36 1 40 21 37 1 41 23 38 1 42 24 39 1 @SUBSTRUCTURE 1 noname 1