@MOLECULE gw-803,430 57 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL -10.5476 1.0048 0.1851 Cl 1 UNL1 -0.0849 2 S -3.5653 0.9883 -0.2882 S.2 1 UNL1 0.3596 3 O 5.4425 -0.6795 -0.6236 O.3 1 UNL1 -0.3247 4 O 3.7375 -0.4179 -2.7263 O.3 1 UNL1 -0.3105 5 O -0.3106 1.1029 -0.6150 O.2 1 UNL1 -0.4630 6 N 8.2799 0.9473 0.6883 N.3 1 UNL1 -0.4290 7 N -0.0584 -1.0369 0.1214 N.ar 1 UNL1 -0.4565 8 N -1.9104 -2.3980 0.7569 N.ar 1 UNL1 -0.4520 9 C 9.0151 0.3194 1.8208 C.3 1 UNL1 -0.1093 10 C 9.2239 1.8449 -0.0273 C.3 1 UNL1 -0.1031 11 C 10.4361 0.9208 1.8670 C.3 1 UNL1 -0.2864 12 C 10.6490 1.5575 0.4863 C.3 1 UNL1 -0.2949 13 C 7.6433 -0.0502 -0.1955 C.3 1 UNL1 -0.1392 14 C 6.3297 -0.4890 0.4862 C.3 1 UNL1 -0.0566 15 C 4.1208 -0.7664 -0.3401 C.ar 1 UNL1 0.1795 16 C 3.2677 -0.5753 -1.4528 C.ar 1 UNL1 0.1371 17 C 1.3641 -0.9517 -0.0384 C.ar 1 UNL1 0.1098 18 C 3.5799 -1.0513 0.9114 C.ar 1 UNL1 -0.2449 19 C 1.8902 -0.6619 -1.3043 C.ar 1 UNL1 -0.1640 20 C 2.1966 -1.1400 1.0651 C.ar 1 UNL1 -0.1511 21 C -2.2682 -0.1165 -0.0081 C.ar 1 UNL1 -0.4416 22 C -0.8634 0.1092 -0.2123 C.ar 1 UNL1 0.6110 23 C -2.7470 -1.3428 0.4623 C.ar 1 UNL1 0.2304 24 C -4.7539 -0.1919 0.2287 C.ar 1 UNL1 -0.1097 25 C -0.6196 -2.2229 0.5797 C.ar 1 UNL1 0.2786 26 C -4.1767 -1.3764 0.5928 C.ar 1 UNL1 -0.2067 27 C -6.1713 0.1145 0.2253 C.ar 1 UNL1 -0.0194 28 C -6.6939 1.0790 1.0938 C.ar 1 UNL1 -0.1144 29 C -7.0173 -0.5792 -0.6490 C.ar 1 UNL1 -0.1127 30 C 4.4798 0.7843 -2.9207 C.3 1 UNL1 -0.1999 31 C -8.0588 1.3576 1.0869 C.ar 1 UNL1 -0.1756 32 C -8.3821 -0.3054 -0.6669 C.ar 1 UNL1 -0.1748 33 C -8.8719 0.6605 0.2031 C.ar 1 UNL1 0.0317 34 H 9.0575 -0.7835 1.7429 H 1 UNL1 0.1216 35 H 8.4463 0.5631 2.7428 H 1 UNL1 0.1421 36 H 9.1569 1.7519 -1.1254 H 1 UNL1 0.1265 37 H 8.9144 2.8827 0.2310 H 1 UNL1 0.1470 38 H 11.1963 0.1590 2.0925 H 1 UNL1 0.1379 39 H 10.5114 1.6812 2.6633 H 1 UNL1 0.1434 40 H 11.2542 2.4744 0.5453 H 1 UNL1 0.1420 41 H 11.1846 0.8716 -0.1896 H 1 UNL1 0.1387 42 H 8.2823 -0.9254 -0.4267 H 1 UNL1 0.1274 43 H 7.3955 0.4228 -1.1742 H 1 UNL1 0.1583 44 H 6.4277 -1.4428 1.0254 H 1 UNL1 0.1252 45 H 5.9435 0.3019 1.1565 H 1 UNL1 0.1563 46 H 4.2220 -1.2079 1.7742 H 1 UNL1 0.1681 47 H 1.2367 -0.4870 -2.1611 H 1 UNL1 0.1922 48 H 1.7737 -1.3425 2.0481 H 1 UNL1 0.1651 49 H 0.0664 -3.0603 0.7995 H 1 UNL1 0.1983 50 H -4.6965 -2.2555 0.9472 H 1 UNL1 0.1909 51 H -6.0377 1.6100 1.7850 H 1 UNL1 0.1688 52 H -6.6034 -1.3352 -1.3182 H 1 UNL1 0.1685 53 H 3.8606 1.6572 -2.6932 H 1 UNL1 0.1350 54 H 5.3957 0.7858 -2.3221 H 1 UNL1 0.1401 55 H 4.7166 0.7390 -3.9910 H 1 UNL1 0.1470 56 H -8.4714 2.1064 1.7630 H 1 UNL1 0.1732 57 H -9.0433 -0.8399 -1.3489 H 1 UNL1 0.1739 @BOND 1 55 30 1 2 30 4 1 3 30 53 1 4 30 54 1 5 4 16 1 6 47 19 1 7 16 19 ar 8 16 15 ar 9 57 32 1 10 52 29 1 11 19 17 ar 12 43 13 1 13 36 10 1 14 32 29 ar 15 32 33 ar 16 29 27 ar 17 3 15 1 18 3 14 1 19 5 22 2 20 42 13 1 21 15 18 ar 22 2 21 ar 23 2 24 ar 24 22 21 ar 25 22 7 ar 26 13 14 1 27 13 6 1 28 41 12 1 29 17 7 1 30 17 20 ar 31 10 37 1 32 10 12 1 33 10 6 1 34 21 23 ar 35 7 25 ar 36 1 33 1 37 33 31 ar 38 27 24 1 39 27 28 ar 40 24 26 ar 41 23 26 ar 42 23 8 ar 43 14 44 1 44 14 45 1 45 12 40 1 46 12 11 1 47 25 8 ar 48 25 49 1 49 26 50 1 50 6 9 1 51 18 20 ar 52 18 46 1 53 20 48 1 54 31 28 ar 55 31 56 1 56 28 51 1 57 34 9 1 58 9 11 1 59 9 35 1 60 11 38 1 61 11 39 1