@MOLECULE 443798-55-8 41 43 1 SMALL USER_CHARGES @ATOM 1 C1 -1.3671 -3.1023 -2.6532 C.2 1 noname -0.0348 2 C2 -2.5774 -2.8053 -2.0057 C.2 1 noname -0.0070 3 C3 -3.3254 -1.6708 -2.3759 C.2 1 noname 0.0553 4 C4 -2.8428 -0.7905 -3.3812 C.2 1 noname 0.0742 5 C5 -1.6296 -1.1145 -4.0368 C.2 1 noname 0.0553 6 C6 -0.8933 -2.2565 -3.6687 C.2 1 noname -0.0070 7 F1 -1.1565 -0.3621 -4.9951 F 1 noname -0.1570 8 N1 -3.4758 0.3538 -3.7895 N.3 1 noname -0.1282 9 C7 -4.2949 1.1666 -3.1169 C.2 1 noname 0.0927 10 S1 -5.3683 2.0413 -4.1114 S.2 1 noname -0.0716 11 N2 -4.3140 1.3609 -1.7873 N.3 1 noname -0.1582 12 C8 -3.2928 1.3088 -0.9013 C.2 1 noname 0.1048 13 N3 -3.7636 1.5416 0.3305 N.2 1 noname -0.1675 14 C9 -5.0742 1.7664 0.1783 C.2 1 noname 0.1171 15 N4 -5.3881 1.6576 -1.1233 N.2 1 noname -0.2613 16 N5 -5.8841 2.1088 1.2110 N.3 1 noname 0.0427 17 C10 -7.1382 2.6246 1.1020 C.2 1 noname 0.0010 18 C11 -7.4438 3.7326 1.9193 C.2 1 noname -0.0288 19 C12 -8.6772 4.3955 1.7949 C.2 1 noname 0.0130 20 C13 -9.6361 3.9421 0.8668 C.2 1 noname -0.0020 21 C14 -9.3637 2.7931 0.0965 C.2 1 noname 0.0130 22 C15 -8.1242 2.1370 0.2130 C.2 1 noname -0.0288 23 S2 -11.1560 4.8173 0.6297 S 1 noname -0.1272 24 O1 -12.3825 3.7917 0.5065 O.2 1 noname -0.2001 25 O2 -11.0730 5.6860 -0.7163 O.2 1 noname -0.2001 26 N6 -11.4802 5.9145 1.9630 N.3 1 noname -0.0110 27 N7 -1.9869 1.0907 -1.1487 N.3 1 noname -0.0787 28 F2 -4.4715 -1.4848 -1.7775 F 1 noname -0.1570 29 H1 -0.7971 -3.9867 -2.3686 H 1 noname 0.0624 30 H2 -2.9381 -3.4589 -1.2114 H 1 noname 0.0653 31 H3 0.0462 -2.4864 -4.1713 H 1 noname 0.0653 32 H4 -3.3118 0.6461 -4.7423 H 1 noname 0.1365 33 H5 -5.5215 1.9674 2.1430 H 1 noname 0.1373 34 H6 -6.7189 4.0805 2.6552 H 1 noname 0.0639 35 H7 -8.8906 5.2629 2.4195 H 1 noname 0.0639 36 H8 -10.1157 2.4097 -0.5932 H 1 noname 0.0639 37 H9 -7.9273 1.2486 -0.3870 H 1 noname 0.0639 38 H10 -10.7235 6.2299 2.5530 H 1 noname 0.1404 39 H11 -12.4233 6.2299 2.1396 H 1 noname 0.1404 40 H12 -1.6414 0.1462 -1.2415 H 1 noname 0.1271 41 H13 -1.3532 1.8716 -1.2415 H 1 noname 0.1271 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 4 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 2 16 11 15 1 17 14 16 1 18 16 17 1 19 17 18 2 20 18 19 1 21 19 20 2 22 20 21 1 23 21 22 2 24 17 22 1 25 20 23 1 26 23 24 2 27 23 25 2 28 23 26 1 29 12 27 1 30 3 28 1 31 1 29 1 32 2 30 1 33 6 31 1 34 8 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 21 36 1 39 22 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 @SUBSTRUCTURE 1 noname 1