@MOLECULE HT2LIG000690 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1852 3.1748 0.3328 O.3 1 UNK 0.0000 2 C2 -0.4289 1.8269 0.3367 C.ar 1 UNK 0.0000 3 C3 0.6697 0.9756 0.5650 C.ar 1 UNK 0.0000 4 C4 0.5245 -0.4228 0.5515 C.ar 1 UNK 0.0000 5 O5 1.6518 -1.1811 0.7684 O.3 1 UNK 0.0000 6 C6 1.7066 -2.4606 0.1549 C.3 1 UNK 0.0000 7 C7 3.1209 -3.0532 0.2827 C.3 1 UNK 0.0000 8 Cl8 3.1639 -4.5730 -0.6518 Cl 1 UNK 0.0000 9 C9 4.2362 -2.1202 -0.2272 C.3 1 UNK 0.0000 10 S10 4.8486 -1.0127 1.0808 S.3 1 UNK 0.0000 11 C11 5.8480 0.1599 0.1201 C.3 1 UNK 0.0000 12 C12 4.9996 1.2823 -0.4949 C.3 1 UNK 0.0000 13 Cl13 4.3798 2.3709 0.7737 Cl 1 UNK 0.0000 14 C14 -0.7586 -0.9721 0.3331 C.ar 1 UNK 0.0000 15 C15 -1.8756 -0.1378 0.1307 C.ar 1 UNK 0.0000 16 O16 -3.0902 -0.7559 -0.0580 O.3 1 UNK 0.0000 17 C17 -4.2426 -0.0126 -0.1285 C.ar 1 UNK 0.0000 18 C18 -5.4759 -0.6944 -0.1712 C.ar 1 UNK 0.0000 19 C19 -6.6853 0.0217 -0.2586 C.ar 1 UNK 0.0000 20 C20 -6.6671 1.4279 -0.3070 C.ar 1 UNK 0.0000 21 C21 -5.4392 2.1164 -0.2634 C.ar 1 UNK 0.0000 22 C22 -4.2236 1.4002 -0.1688 C.ar 1 UNK 0.0000 23 C23 -2.9295 2.1195 -0.1029 C.2 1 UNK 0.0000 24 O24 -2.8615 3.3491 -0.2081 O.2 1 UNK 0.0000 25 C25 -1.7220 1.2729 0.1220 C.ar 1 UNK 0.0000 26 H26 -0.9620 3.6972 0.1588 H 1 UNK 0.0000 27 H27 1.6471 1.4026 0.7381 H 1 UNK 0.0000 28 H28 1.4383 -2.3721 -0.8997 H 1 UNK 0.0000 29 H29 0.9940 -3.1400 0.6231 H 1 UNK 0.0000 30 H30 3.3167 -3.3242 1.3207 H 1 UNK 0.0000 31 H31 3.8860 -1.5433 -1.0835 H 1 UNK 0.0000 32 H32 5.0896 -2.7061 -0.5692 H 1 UNK 0.0000 33 H33 6.6035 0.5926 0.7769 H 1 UNK 0.0000 34 H34 6.3844 -0.3881 -0.6548 H 1 UNK 0.0000 35 H35 5.5942 1.8905 -1.1768 H 1 UNK 0.0000 36 H36 4.1457 0.8934 -1.0491 H 1 UNK 0.0000 37 H37 -0.9147 -2.0395 0.3367 H 1 UNK 0.0000 38 H38 -5.4922 -1.7741 -0.1370 H 1 UNK 0.0000 39 H39 -7.6259 -0.5087 -0.2912 H 1 UNK 0.0000 40 H40 -7.5938 1.9795 -0.3763 H 1 UNK 0.0000 41 H41 -5.4329 3.1976 -0.2991 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 26 1 3 2 25 ar 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 5 1 8 4 14 ar 9 5 6 1 10 6 7 1 11 6 28 1 12 6 29 1 13 7 8 1 14 7 9 1 15 7 30 1 16 9 10 1 17 9 31 1 18 9 32 1 19 10 11 1 20 11 12 1 21 11 33 1 22 11 34 1 23 12 13 1 24 12 35 1 25 12 36 1 26 14 15 ar 27 14 37 1 28 15 25 ar 29 15 16 1 30 16 17 1 31 17 22 ar 32 17 18 ar 33 18 19 ar 34 18 38 1 35 19 20 ar 36 19 39 1 37 20 21 ar 38 20 40 1 39 21 22 ar 40 21 41 1 41 22 23 1 42 23 24 2 43 23 25 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT