@MOLECULE DB07080 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0491 -1.4840 0.0167 S 1 noname -0.0937 2 O1 -1.5862 -2.9765 0.1256 O.2 1 noname -0.1939 3 O2 -2.0130 -0.6414 -0.9262 O.2 1 noname -0.1939 4 N1 -1.0132 -0.7887 1.5456 N.3 1 noname 0.0870 5 C1 0.5471 -1.4928 -0.6504 C.2 1 noname 0.0196 6 C2 -2.0871 -1.1854 2.2420 C.2 1 noname -0.0204 7 C3 -1.0247 0.6160 1.4236 C.3 1 noname 0.1177 8 C4 1.6509 -1.5819 0.1896 C.2 1 noname 0.0133 9 C5 0.7257 -1.4107 -2.0265 C.2 1 noname 0.0133 10 C6 -2.2758 -0.7367 3.5440 C.2 1 noname -0.0378 11 C7 -3.0125 -2.0455 1.6624 C.2 1 noname -0.0378 12 C8 0.2015 1.0689 0.6284 C.3 1 noname 0.4028 13 C9 2.9334 -1.5889 -0.3464 C.2 1 noname -0.0360 14 C10 2.0082 -1.4178 -2.5625 C.2 1 noname -0.0360 15 C11 -3.3898 -1.1482 4.2664 C.2 1 noname -0.0402 16 C12 -4.1265 -2.4569 2.3847 C.2 1 noname -0.0402 17 F1 0.1903 2.4347 0.5098 F 1 noname -0.1695 18 F2 1.3407 0.6763 1.2824 F 1 noname -0.1695 19 F3 0.1722 0.5015 -0.6193 F 1 noname -0.1695 20 C13 3.1120 -1.5069 -1.7224 C.2 1 noname -0.0294 21 C14 -4.3151 -2.0083 3.6867 C.2 1 noname -0.0449 22 C15 -5.4852 -2.4405 4.4455 C.3 1 noname 0.2819 23 O3 -5.8754 -3.7366 4.0163 O.3 1 noname -0.3695 24 C16 -6.6352 -1.4585 4.2127 C.3 1 noname 0.4302 25 C17 -5.1410 -2.4788 5.9358 C.3 1 noname 0.4302 26 F4 -6.9436 -1.4242 2.8773 F 1 noname -0.1670 27 F5 -7.7340 -1.8643 4.9252 F 1 noname -0.1670 28 F6 -6.2585 -0.2071 4.6271 F 1 noname -0.1670 29 F7 -4.1106 -3.3587 6.1443 F 1 noname -0.1670 30 F8 -6.2398 -2.8846 6.6483 F 1 noname -0.1670 31 F9 -4.7643 -1.2274 6.3501 F 1 noname -0.1670 32 H1 -1.9142 0.8473 0.8375 H 1 noname 0.0544 33 H2 -0.9288 0.9948 2.4411 H 1 noname 0.0544 34 H3 1.5109 -1.6462 1.2686 H 1 noname 0.0639 35 H4 -0.1399 -1.3409 -2.6852 H 1 noname 0.0639 36 H5 -1.5501 -0.0622 3.9985 H 1 noname 0.0639 37 H6 -2.8646 -2.3973 0.6414 H 1 noname 0.0639 38 H7 3.7990 -1.6588 0.3123 H 1 noname 0.0623 39 H8 2.1483 -1.3535 -3.6415 H 1 noname 0.0623 40 H9 -3.5377 -0.7963 5.2874 H 1 noname 0.0627 41 H10 -4.8521 -3.1314 1.9302 H 1 noname 0.0627 42 H11 4.1177 -1.5124 -2.1428 H 1 noname 0.0622 43 H12 -6.0421 -4.2906 4.7824 H 1 noname 0.2120 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 12 17 1 17 12 18 1 18 12 19 1 19 13 20 2 20 14 20 1 21 15 21 2 22 16 21 1 23 21 22 1 24 22 23 1 25 22 24 1 26 22 25 1 27 24 26 1 28 24 27 1 29 24 28 1 30 25 29 1 31 25 30 1 32 25 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 9 35 1 37 10 36 1 38 11 37 1 39 13 38 1 40 14 39 1 41 15 40 1 42 16 41 1 43 20 42 1 44 23 43 1 @SUBSTRUCTURE 1 noname 1