@MOLECULE 1-propynyl 4-methylbenzenesulfonate 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.1167 1.2748 -0.2106 S.O2 1 UNCH1111111111 2.3182 2 O1 1.9119 0.2664 0.9485 O.3 1 UNCH1111111111 -0.5254 3 O2 1.6954 0.9974 -1.4920 O.2 1 UNCH1111111111 -0.8595 4 O3 1.1826 2.5670 0.4049 O.2 1 UNCH1111111111 -0.8320 5 C1 2.4986 -3.5095 0.0438 C.3 1 UNCH1111111111 -0.3752 6 C2 2.2720 -2.1327 0.3424 C.1 1 UNCH1111111111 -0.1470 7 C3 2.0832 -0.9603 0.5866 C.1 1 UNCH1111111111 0.0899 8 C4 -4.4090 -1.0910 0.1110 C.3 1 UNCH1111111111 -0.4771 9 C5 -0.4940 0.6237 -0.1303 C.ar 1 UNCH1111111111 -0.4374 10 C6 -1.2854 0.8489 0.9970 C.ar 1 UNCH1111111111 -0.0289 11 C7 -2.5604 0.2968 1.0742 C.ar 1 UNCH1111111111 -0.2254 12 C8 -3.0556 -0.4783 0.0209 C.ar 1 UNCH1111111111 0.1160 13 C9 -2.2657 -0.6874 -1.1145 C.ar 1 UNCH1111111111 -0.2273 14 C10 -0.9890 -0.1400 -1.1889 C.ar 1 UNCH1111111111 -0.0363 15 H1 1.6517 -3.9574 -0.5070 H 1 UNCH1111111111 0.1582 16 H2 3.4015 -3.6528 -0.5789 H 1 UNCH1111111111 0.1629 17 H3 2.6402 -4.1111 0.9605 H 1 UNCH1111111111 0.1615 18 H4 -0.9197 1.4596 1.8313 H 1 UNCH1111111111 0.1705 19 H5 -3.1725 0.4679 1.9572 H 1 UNCH1111111111 0.1595 20 H6 -2.6494 -1.2822 -1.9407 H 1 UNCH1111111111 0.1587 21 H7 -0.3840 -0.3195 -2.0874 H 1 UNCH1111111111 0.1755 22 H8 -4.8936 -1.1893 -0.8712 H 1 UNCH1111111111 0.1645 23 H9 -4.3507 -2.1045 0.5413 H 1 UNCH1111111111 0.1717 24 H10 -5.0947 -0.5129 0.7471 H 1 UNCH1111111111 0.1646 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 9 1 5 2 7 1 6 5 6 1 7 5 15 1 8 5 16 1 9 5 17 1 10 6 7 3 11 8 12 1 12 8 22 1 13 8 23 1 14 8 24 1 15 9 10 ar 16 9 14 ar 17 10 11 ar 18 10 18 1 19 11 12 ar 20 11 19 1 21 12 13 ar 22 13 14 ar 23 13 20 1 24 14 21 1