@MOLECULE 91826946 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8518 -5.2729 3.0607 S 1 noname 0.0198 2 F1 2.5622 1.6032 1.5096 F 1 noname -0.1610 3 O1 -1.3522 -3.1250 -0.7573 O.3 1 noname -0.1820 4 O2 -1.5302 -4.6234 1.6557 O.3 1 noname -0.1054 5 O3 -1.4045 -1.9127 -2.8475 O.2 1 noname -0.2305 6 O4 -2.0844 -5.8002 4.0897 O.3 1 noname -0.1169 7 O5 0.0821 -6.5018 2.6791 O.2 1 noname -0.1290 8 O6 0.0122 -4.1589 3.7960 O.2 1 noname -0.1290 9 N1 -0.9069 -0.9442 -0.6910 N.3 1 noname -0.1034 10 N2 5.8364 2.9223 -2.0531 N.2 1 noname -0.2076 11 N3 8.4154 4.0770 -1.7084 N.2 1 noname -0.2179 12 N4 9.4051 4.7487 -1.2641 N.3 1 noname 0.0619 13 N5 7.7494 5.4684 -0.2135 N.2 1 noname -0.0953 14 N6 9.0181 5.5890 -0.3632 N.2 1 noname -0.1704 15 C1 -2.0225 -2.6188 0.4035 C.3 1 noname 0.1075 16 C2 -1.8384 -1.0973 0.3744 C.3 1 noname 0.0426 17 C3 -1.4060 -3.2090 1.6802 C.3 1 noname 0.1005 18 C4 0.2215 -0.1141 -0.7348 C.2 1 noname -0.0023 19 C5 -1.2442 -1.9835 -1.6098 C.2 1 noname 0.1345 20 C6 0.8288 0.3766 0.4801 C.2 1 noname 0.0249 21 C7 0.7911 0.2263 -2.0130 C.2 1 noname -0.0296 22 C8 2.5901 1.4936 -0.8684 C.2 1 noname 0.0146 23 C9 2.0080 1.1697 0.4153 C.2 1 noname 0.0441 24 C10 1.9586 1.0263 -2.0822 C.2 1 noname -0.0229 25 C11 3.7864 2.2957 -0.9641 C.2 1 noname 0.0138 26 C12 3.9861 3.3890 -0.0550 C.2 1 noname -0.0117 27 C13 4.7510 2.0950 -2.0096 C.2 1 noname 0.0254 28 C14 5.1035 4.2341 -0.1109 C.2 1 noname 0.0212 29 C15 6.0496 3.9215 -1.1303 C.2 1 noname 0.0430 30 C16 7.3359 4.5114 -1.0582 C.2 1 noname 0.1471 31 C17 10.7381 4.5946 -1.6972 C.3 1 noname 0.0117 32 H1 -3.0867 -2.8641 0.3702 H 1 noname 0.0649 33 H2 -2.7814 -0.6224 0.1036 H 1 noname 0.0468 34 H3 -1.5126 -0.6442 1.3106 H 1 noname 0.0468 35 H4 -1.9275 -2.8135 2.5518 H 1 noname 0.0614 36 H5 -0.3516 -2.9378 1.7335 H 1 noname 0.0614 37 H6 0.4125 0.1545 1.3844 H 1 noname 0.0670 38 H7 0.3530 -0.1094 -2.8708 H 1 noname 0.0639 39 H8 2.3540 1.2729 -2.9895 H 1 noname 0.0630 40 H9 3.2831 3.5586 0.6643 H 1 noname 0.0630 41 H10 4.6284 1.3548 -2.7006 H 1 noname 0.0846 42 H11 5.2302 5.0162 0.5315 H 1 noname 0.0646 43 H12 -2.5422 -5.0243 4.4753 H 1 noname 0.2408 44 H13 11.0964 5.5366 -2.1124 H 1 noname 0.0472 45 H14 10.7842 3.8195 -2.4622 H 1 noname 0.0472 46 H15 11.3640 4.3086 -0.8519 H 1 noname 0.0472 @BOND 1 1 4 1 2 1 6 1 3 1 7 2 4 1 8 2 5 2 23 1 6 3 15 1 7 3 19 1 8 4 17 1 9 5 19 2 10 6 43 1 11 9 16 1 12 9 18 1 13 9 19 1 14 10 27 1 15 10 29 2 16 11 12 1 17 11 30 2 18 12 14 1 19 12 31 1 20 13 14 2 21 13 30 1 22 15 16 1 23 15 17 1 24 15 32 1 25 16 33 1 26 16 34 1 27 17 35 1 28 17 36 1 29 18 20 2 30 18 21 1 31 20 23 1 32 20 37 1 33 21 24 2 34 21 38 1 35 22 23 2 36 22 24 1 37 22 25 1 38 24 39 1 39 25 26 1 40 25 27 2 41 26 28 2 42 26 40 1 43 27 41 1 44 28 29 1 45 28 42 1 46 29 30 1 47 31 44 1 48 31 45 1 49 31 46 1 @SUBSTRUCTURE 1 noname 1