REMARK Name = BDB030811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.726 -3.109 3.140 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.389 -2.290 2.137 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.629 -1.692 1.089 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.276 -0.907 0.124 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.516 -0.321 -0.910 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.125 -0.475 -0.995 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.494 -1.277 -0.040 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.739 -0.708 0.192 0.00 0.00 +0.084 A ATOM 9 N LIG 1 -4.330 0.051 -0.828 0.00 0.00 -0.337 N ATOM 10 H LIG 1 -4.994 -0.559 -1.313 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -5.052 1.286 -0.490 0.00 0.00 +0.077 C ATOM 12 C LIG 1 -6.385 0.978 0.204 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -6.199 0.224 1.518 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -5.816 -1.135 1.293 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.435 -1.273 1.196 0.00 0.00 +0.207 A ATOM 16 C LIG 1 -0.241 -1.873 0.992 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -3.764 -2.113 2.241 0.00 0.00 +0.295 A ATOM 18 O LIG 1 -4.440 -2.597 3.151 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -5.162 2.072 -1.776 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.097 1.668 -2.893 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -6.334 2.953 -2.146 0.00 0.00 +0.005 C ENDBRANCH 11 19 BRANCH 6 22 ATOM 22 N LIG 1 0.565 0.110 -2.075 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.028 0.711 -2.639 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 1.918 0.529 -2.170 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.402 0.953 -3.401 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 1.434 1.044 -4.819 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.723 1.327 -3.434 0.00 0.00 +0.137 A ATOM 28 N LIG 1 4.532 1.303 -2.357 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 3.998 0.890 -1.201 0.00 0.00 +0.220 A ATOM 30 N LIG 1 2.724 0.485 -1.086 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 4.791 0.875 -0.089 0.00 0.00 -0.290 N ATOM 32 C LIG 1 6.237 0.999 -0.150 0.00 0.00 +0.098 C ATOM 33 C LIG 1 6.846 -0.306 -0.645 0.00 0.00 +0.188 C ATOM 34 S LIG 1 6.341 -1.702 0.347 0.00 0.00 -0.028 S ATOM 35 C LIG 1 4.675 -1.353 0.882 0.00 0.00 +0.188 C ATOM 36 O LIG 1 6.288 -2.865 -0.522 0.00 0.00 -0.174 OA ATOM 37 O LIG 1 7.186 -1.735 1.528 0.00 0.00 -0.174 OA ATOM 38 C LIG 1 6.580 1.312 1.317 0.00 0.00 +0.026 C ATOM 39 C LIG 1 5.410 0.748 2.141 0.00 0.00 +0.026 C ATOM 40 C LIG 1 4.443 0.135 1.112 0.00 0.00 +0.098 C ENDBRANCH 29 31 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 4