@MOLECULE (r)-2-hydroxy-3-iodo-2-methylpropyl 4-nitrobenzenesulfonate 31 31 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I -0.6500 1.9449 0.2824 I 1 UNL1 -0.0771 2 S -0.5572 -2.6656 0.4174 S.3 1 UNL1 2.3595 3 O -1.5574 -1.5952 -0.3796 O.3 1 UNL1 -0.7374 4 O -4.0746 0.9075 0.0099 O.3 1 UNL1 -0.5601 5 O -0.5182 -3.8719 -0.3551 O.3 1 UNL1 -0.8489 6 O -0.9486 -2.6457 1.8017 O.3 1 UNL1 -0.8954 7 O 4.7978 1.2564 0.5483 O.2 1 UNL1 -0.3819 8 O 5.0076 0.4454 -1.4351 O.2 1 UNL1 -0.3864 9 N 4.4299 0.5364 -0.3645 N.pl3 1 UNL1 0.6038 10 C -3.0912 0.1522 -0.6637 C.3 1 UNL1 0.3081 11 C -2.6354 -0.9836 0.2925 C.3 1 UNL1 -0.0056 12 C -1.9518 1.0361 -1.1885 C.3 1 UNL1 -0.3438 13 C -3.8435 -0.4387 -1.8604 C.3 1 UNL1 -0.4687 14 C 0.9385 -1.7671 0.2037 C.ar 1 UNL1 -0.3393 15 C 1.4058 -0.9605 1.2394 C.ar 1 UNL1 -0.0835 16 C 1.6200 -1.8402 -1.0097 C.ar 1 UNL1 -0.0850 17 C 2.5591 -0.1988 1.0594 C.ar 1 UNL1 -0.1148 18 C 2.7744 -1.0842 -1.2026 C.ar 1 UNL1 -0.1204 19 C 3.2261 -0.2672 -0.1645 C.ar 1 UNL1 -0.0275 20 H -2.3312 -0.6031 1.2841 H 1 UNL1 0.1377 21 H -3.4431 -1.7296 0.4289 H 1 UNL1 0.1462 22 H -1.2930 0.4372 -1.8429 H 1 UNL1 0.1796 23 H -2.3693 1.8729 -1.7747 H 1 UNL1 0.1705 24 H -4.7995 -0.8762 -1.5375 H 1 UNL1 0.1713 25 H -3.2535 -1.2292 -2.3428 H 1 UNL1 0.1710 26 H -4.0913 0.3226 -2.6080 H 1 UNL1 0.1569 27 H -3.7204 1.3944 0.7774 H 1 UNL1 0.3212 28 H 0.8800 -0.9102 2.2027 H 1 UNL1 0.1872 29 H 1.2667 -2.4889 -1.8211 H 1 UNL1 0.1825 30 H 2.9322 0.4464 1.8615 H 1 UNL1 0.1906 31 H 3.3183 -1.1278 -2.1518 H 1 UNL1 0.1896 @BOND 1 26 13 1 2 25 13 1 3 31 18 1 4 13 24 1 5 13 10 1 6 22 12 1 7 29 16 1 8 23 12 1 9 8 9 2 10 18 16 ar 11 18 19 ar 12 12 10 1 13 12 1 1 14 16 14 ar 15 10 4 1 16 10 11 1 17 3 11 1 18 3 2 1 19 9 19 1 20 9 7 2 21 5 2 1 22 19 17 ar 23 4 27 1 24 14 2 1 25 14 15 ar 26 11 21 1 27 11 20 1 28 2 6 1 29 17 15 ar 30 17 30 1 31 15 28 1