REMARK Name = LIG001496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.849 -1.533 0.643 0.00 0.00 +0.147 A ATOM 2 C LIG 1 1.874 -2.625 1.502 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 3.282 -3.144 2.340 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.684 -3.294 1.665 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -0.460 -2.945 1.045 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.400 -1.890 0.226 0.00 0.00 +0.217 A ATOM 7 N LIG 1 0.711 -1.176 0.008 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 3.052 -0.803 0.424 0.00 0.00 -0.297 N ATOM 9 H LIG 1 3.477 -0.630 1.346 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 4.362 1.175 -0.282 0.00 0.00 +0.110 A ATOM 11 C LIG 1 3.313 0.253 -0.483 0.00 0.00 +0.058 A ATOM 12 C LIG 1 2.618 0.349 -1.701 0.00 0.00 +0.025 A ATOM 13 C LIG 1 2.877 1.369 -2.624 0.00 0.00 +0.002 A ATOM 14 C LIG 1 3.858 2.316 -2.361 0.00 0.00 +0.002 A ATOM 15 C LIG 1 4.604 2.221 -1.191 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 5.397 1.114 1.170 0.00 0.00 +0.001 S ATOM 17 O LIG 1 4.673 0.355 2.178 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 5.807 2.475 1.464 0.00 0.00 -0.169 OA BRANCH 16 20 ATOM 19 C LIG 1 7.678 0.864 -0.374 0.00 0.00 +0.032 C ATOM 20 C LIG 1 6.853 0.173 0.706 0.00 0.00 +0.130 C ATOM 21 C LIG 1 6.520 -1.259 0.305 0.00 0.00 +0.032 C ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 6 22 ATOM 22 N LIG 1 -1.522 -1.455 -0.464 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -1.291 -0.506 -0.745 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.802 -1.618 0.228 0.00 0.00 +0.090 C ATOM 25 C LIG 1 -3.796 -0.538 -0.257 0.00 0.00 +0.130 C ATOM 26 N LIG 1 -5.114 -0.657 0.378 0.00 0.00 -0.296 N ATOM 27 C LIG 1 -5.885 0.424 0.803 0.00 0.00 +0.247 C ATOM 28 O LIG 1 -6.825 0.312 1.586 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -5.531 -1.992 0.796 0.00 0.00 +0.108 C ATOM 30 C LIG 1 -4.902 -3.071 -0.073 0.00 0.00 +0.021 C ATOM 31 C LIG 1 -3.373 -3.028 -0.023 0.00 0.00 +0.025 C BRANCH 27 32 ATOM 32 C LIG 1 -5.568 1.777 0.290 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -5.393 2.820 1.204 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -5.108 4.105 0.742 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.015 4.347 -0.630 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.216 3.311 -1.543 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.500 2.024 -1.086 0.00 0.00 +0.013 A ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 7