@MOLECULE DB07246 42 43 1 SMALL USER_CHARGES @ATOM 1 S1 -2.8973 -2.0429 3.9713 S 1 noname -0.0329 2 O1 -3.6268 -3.4272 3.5998 O.2 1 noname -0.1957 3 O2 -3.8053 -1.3381 5.0982 O.2 1 noname -0.1957 4 C1 -1.3240 -2.4377 4.7293 C.2 1 noname 0.0055 5 C2 -2.8510 -0.9723 2.4338 C.3 1 noname 0.0974 6 C3 -1.0233 -3.8298 4.9047 C.2 1 noname 0.0250 7 C4 -0.4174 -1.4080 5.1625 C.2 1 noname 0.0250 8 C5 -2.1370 -1.4687 1.1409 C.3 1 noname 0.2050 9 C6 0.2663 -4.2015 5.3635 C.2 1 noname 0.0000 10 C7 0.8942 -1.7745 5.5855 C.2 1 noname 0.0000 11 N1 -2.1233 -0.3630 0.1775 N.3 1 noname -0.3091 12 C8 -0.6856 -1.7648 1.3354 C.2 1 noname 0.0978 13 C9 -2.9959 -2.5534 0.4508 C.3 1 noname 0.4159 14 C10 1.2323 -3.1596 5.5734 C.2 1 noname 0.0368 15 O3 -0.1368 -2.7139 0.7165 O.2 1 noname -0.2720 16 N2 0.1642 -0.9898 2.0437 N.3 1 noname 0.0200 17 F1 -2.3612 -2.9847 -0.6852 F 1 noname -0.1683 18 F2 -4.2177 -2.0267 0.1198 F 1 noname -0.1683 19 F3 -3.1706 -3.6105 1.3061 F 1 noname -0.1683 20 O4 2.5688 -3.5145 5.6836 O.3 1 noname -0.2013 21 O5 -0.1460 0.1310 2.6581 O.3 1 noname -0.3178 22 C11 3.2766 -3.9713 4.5588 C.2 1 noname 0.0034 23 C12 4.6273 -4.3703 4.8479 C.2 1 noname -0.0241 24 C13 2.7757 -4.1082 3.2053 C.2 1 noname -0.0241 25 C14 5.4620 -4.9325 3.8309 C.2 1 noname -0.0507 26 C15 3.5909 -4.6734 2.1745 C.2 1 noname -0.0507 27 C16 4.9198 -5.0824 2.5132 C.2 1 noname -0.0681 28 H1 -3.8695 -0.8660 2.0604 H 1 noname 0.0495 29 H2 -2.2553 -0.0860 2.6523 H 1 noname 0.0495 30 H3 -1.7673 -4.5974 4.6914 H 1 noname 0.0639 31 H4 -0.7211 -0.3612 5.1701 H 1 noname 0.0639 32 H5 0.5060 -5.2487 5.5480 H 1 noname 0.0650 33 H6 1.6138 -1.0216 5.9072 H 1 noname 0.0650 34 H7 -1.2440 0.0069 -0.1542 H 1 noname 0.1197 35 H8 -2.9932 0.0286 -0.1542 H 1 noname 0.1197 36 H9 1.1292 -1.2775 2.1217 H 1 noname 0.1641 37 H10 -0.1087 -0.0038 3.6078 H 1 noname 0.2380 38 H11 5.0251 -4.2444 5.8549 H 1 noname 0.0650 39 H12 1.7663 -3.7797 2.9577 H 1 noname 0.0650 40 H13 6.4841 -5.2386 4.0540 H 1 noname 0.0623 41 H14 3.2103 -4.7892 1.1597 H 1 noname 0.0623 42 H15 5.5435 -5.5256 1.7368 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 7 1 7 8 5 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 10 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 13 18 1 19 13 19 1 20 14 20 1 21 16 21 1 22 20 22 1 23 22 23 2 24 22 24 1 25 23 25 1 26 24 26 2 27 25 27 2 28 26 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 16 36 1 38 21 37 1 39 23 38 1 40 24 39 1 41 25 40 1 42 26 41 1 43 27 42 1 @SUBSTRUCTURE 1 noname 1