@MOLECULE 50294451 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 -0.7669 -10.2127 5.8229 F 1 noname -0.1661 2 C1 0.0493 -9.8354 4.7879 C.3 1 noname 0.4161 3 F2 1.0571 -9.0393 5.2675 F 1 noname -0.1661 4 F3 0.5882 -10.9511 4.2009 F 1 noname -0.1661 5 C2 -0.7288 -9.0935 3.8001 C.2 1 noname 0.0063 6 C3 -0.8470 -7.7124 3.9033 C.2 1 noname 0.0211 7 C4 -1.3513 -9.7683 2.7564 C.2 1 noname -0.0049 8 C5 -1.5878 -7.0060 2.9629 C.2 1 noname -0.0007 9 C6 -2.0920 -9.0619 1.8159 C.2 1 noname -0.0358 10 C7 -1.7060 -5.6249 3.0661 C.2 1 noname 0.0856 11 C8 -2.2103 -7.6808 1.9192 C.2 1 noname -0.0100 12 O1 -1.1462 -5.0182 4.0047 O.2 1 noname -0.2775 13 N1 -2.4201 -4.9440 2.1595 N.3 1 noname -0.1387 14 C9 -2.5341 -3.6126 2.2590 C.2 1 noname -0.0142 15 C10 -2.4964 -3.0032 3.5078 C.2 1 noname -0.0129 16 C11 -2.6901 -2.8408 1.1135 C.2 1 noname -0.0300 17 C12 -2.6146 -1.6221 3.6110 C.2 1 noname -0.0238 18 C13 -2.8083 -1.4597 1.2168 C.2 1 noname -0.0463 19 C14 -2.5769 -1.0127 4.8598 C.2 1 noname -0.0189 20 C15 -2.7706 -0.8503 2.4655 C.2 1 noname -0.0384 21 N2 -1.8557 -1.5712 5.8775 N.3 1 noname -0.0019 22 C16 -3.2924 0.2038 5.0903 C.2 1 noname 0.0084 23 N3 -1.1486 -2.6537 5.8739 N.2 1 noname -0.2844 24 C17 -1.8012 -1.0021 7.0988 C.2 1 noname 0.0683 25 C18 -3.2156 0.7812 6.3910 C.2 1 noname 0.0427 26 C19 -0.6120 -2.8183 7.1010 C.2 1 noname 0.0635 27 N4 -2.4645 0.1549 7.3672 N.2 1 noname -0.2073 28 C20 -1.0081 -1.7711 7.9283 C.2 1 noname 0.0864 29 C21 -0.6847 -1.5526 9.2624 C.2 1 noname 0.1160 30 O2 0.0545 -2.3595 9.8665 O.2 1 noname -0.2519 31 O3 -1.1690 -0.4690 9.9056 O.3 1 noname -0.2035 32 C22 -0.8386 -0.2458 11.2685 C.3 1 noname 0.0539 33 C23 -1.5112 1.0404 11.7523 C.3 1 noname -0.0409 34 H1 -0.3589 -7.1833 4.7218 H 1 noname 0.0636 35 H2 -1.2586 -10.8513 2.6754 H 1 noname 0.0628 36 H3 -2.5802 -9.5910 0.9975 H 1 noname 0.0623 37 H4 -2.7912 -7.1269 1.1817 H 1 noname 0.0630 38 H5 -2.8725 -5.4343 1.4011 H 1 noname 0.1374 39 H6 -2.3741 -3.6084 4.4060 H 1 noname 0.0646 40 H7 -2.7197 -3.3186 0.1343 H 1 noname 0.0639 41 H8 -2.9307 -0.8545 0.3185 H 1 noname 0.0623 42 H9 -2.8633 0.2327 2.5465 H 1 noname 0.0629 43 H10 -3.8771 0.6755 4.3006 H 1 noname 0.0659 44 H11 -3.7341 1.7069 6.6405 H 1 noname 0.0840 45 H12 0.0313 -3.6540 7.3767 H 1 noname 0.0866 46 H13 -1.2762 -1.0816 11.8144 H 1 noname 0.0570 47 H14 0.2400 -0.0894 11.2844 H 1 noname 0.0570 48 H15 -1.5204 1.0579 12.8421 H 1 noname 0.0254 49 H16 -0.9576 1.9023 11.3797 H 1 noname 0.0254 50 H17 -2.5349 1.0774 11.3797 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 10 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 20 1 22 19 21 1 23 19 22 2 24 21 23 1 25 21 24 1 26 22 25 1 27 23 26 2 28 24 27 1 29 24 28 2 30 25 27 2 31 26 28 1 32 28 29 1 33 29 30 2 34 29 31 1 35 31 32 1 36 32 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 20 42 1 46 22 43 1 47 25 44 1 48 26 45 1 49 32 46 1 50 32 47 1 51 33 48 1 52 33 49 1 53 33 50 1 @SUBSTRUCTURE 1 noname 1