@MOLECULE s-tritylcysteine 47 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S1 0.7378 0.3701 1.2216 S.3 1 <1> -0.0070 2 O1 4.8496 -0.2618 1.3360 O.co2 1 <1> -0.7206 3 O2 4.2255 1.8917 1.6960 O.co2 1 <1> -0.5832 4 N1 3.1457 -0.8516 -0.3450 N.4 1 <1> -0.2719 5 C1 -0.7046 -0.0280 0.0942 C.3 1 <1> -0.0451 6 C2 -0.0776 -1.0115 -0.8580 C.ar 1 <1> -0.0159 7 C3 -1.8163 -0.6024 0.9432 C.ar 1 <1> -0.0195 8 C4 -1.3206 1.1763 -0.5768 C.ar 1 <1> -0.0315 9 C5 1.8791 1.3215 0.1483 C.3 1 <1> -0.3368 10 C6 3.1957 0.6397 -0.1137 C.3 1 <1> -0.2498 11 C7 0.3847 -0.6066 -2.1140 C.ar 1 <1> -0.1818 12 C8 -2.6342 -1.6078 0.4159 C.ar 1 <1> -0.1657 13 C9 -1.1881 2.4686 -0.0696 C.ar 1 <1> -0.1541 14 C10 0.1208 -2.3416 -0.4628 C.ar 1 <1> -0.1731 15 C11 -2.1074 -0.0798 2.2054 C.ar 1 <1> -0.1388 16 C12 -2.1282 0.9651 -1.7020 C.ar 1 <1> -0.1659 17 C13 1.0232 -1.5111 -2.9601 C.ar 1 <1> -0.1564 18 C14 -3.6964 -2.1157 1.1576 C.ar 1 <1> -0.1371 19 C15 -1.8118 3.5400 -0.7093 C.ar 1 <1> -0.1396 20 C16 0.7576 -3.2438 -1.3083 C.ar 1 <1> -0.1475 21 C17 -3.1698 -0.5932 2.9479 C.ar 1 <1> -0.1387 22 C18 -2.7520 2.0336 -2.3362 C.ar 1 <1> -0.1345 23 C19 1.2123 -2.8311 -2.5602 C.ar 1 <1> -0.1716 24 C20 -3.9619 -1.6144 2.4306 C.ar 1 <1> -0.1438 25 C21 -2.5871 3.3282 -1.8450 C.ar 1 <1> -0.1436 26 C22 4.2337 0.8007 1.1819 C.2 1 <1> 0.7282 27 H1 2.0988 2.2828 0.6900 H 1 <1> 0.2202 28 H2 1.3695 1.6181 -0.7868 H 1 <1> 0.1594 29 H3 3.7295 1.1258 -0.9566 H 1 <1> 0.1626 30 H4 0.2367 0.4213 -2.4520 H 1 <1> 0.1700 31 H5 -2.4536 -1.9934 -0.5870 H 1 <1> 0.1552 32 H6 -0.6186 2.6693 0.8389 H 1 <1> 0.1730 33 H7 -0.2336 -2.6790 0.5155 H 1 <1> 0.1780 34 H8 -1.5280 0.7439 2.6260 H 1 <1> 0.1717 35 H9 -2.2814 -0.0465 -2.0780 H 1 <1> 0.1573 36 H10 4.0295 -1.2366 0.1595 H 1 <1> 0.3532 37 H11 3.1409 -1.0932 -1.3355 H 1 <1> 0.2655 38 H12 2.3215 -1.2821 0.1026 H 1 <1> 0.2945 39 H13 1.3575 -1.1854 -3.9446 H 1 <1> 0.1568 40 H14 -4.3225 -2.9011 0.7383 H 1 <1> 0.1513 41 H15 -1.6943 4.5464 -0.3095 H 1 <1> 0.1543 42 H16 0.8892 -4.2796 -0.9949 H 1 <1> 0.1592 43 H17 -3.3816 -0.1863 3.9357 H 1 <1> 0.1531 44 H18 -3.3742 1.8562 -3.2118 H 1 <1> 0.1539 45 H19 1.6953 -3.5422 -3.2277 H 1 <1> 0.1556 46 H20 -4.7896 -2.0137 3.0128 H 1 <1> 0.1496 47 H21 -3.0714 4.1658 -2.3425 H 1 <1> 0.1510 @BOND 1 39 17 1 2 45 23 1 3 44 22 1 4 17 23 ar 5 17 11 ar 6 23 20 ar 7 30 11 1 8 47 25 1 9 22 25 ar 10 22 16 ar 11 11 6 ar 12 35 16 1 13 25 19 ar 14 16 8 ar 15 37 4 1 16 20 42 1 17 20 14 ar 18 29 10 1 19 6 14 ar 20 6 5 1 21 28 9 1 22 19 41 1 23 19 13 ar 24 31 12 1 25 8 13 ar 26 8 5 1 27 14 33 1 28 4 10 1 29 4 38 1 30 4 36 1 31 10 9 1 32 10 26 1 33 13 32 1 34 5 7 1 35 5 1 1 36 9 27 1 37 9 1 1 38 12 7 ar 39 12 18 ar 40 40 18 1 41 7 15 ar 42 18 24 ar 43 26 2 ar 44 26 3 ar 45 15 34 1 46 15 21 ar 47 24 21 ar 48 24 46 1 49 21 43 1