REMARK Name = BDB049313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.134 -0.650 1.510 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.092 0.036 0.517 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.383 -0.795 0.647 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -4.380 -0.583 -0.477 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -5.593 -0.140 0.053 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -6.695 0.152 -0.724 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.554 0.005 -2.102 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.338 -0.415 -2.665 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.888 0.357 -3.132 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -5.498 -0.018 1.428 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -6.231 0.305 2.043 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.238 -0.706 -1.851 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -4.232 -0.352 1.882 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.873 -0.300 3.049 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.835 -2.243 0.875 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.862 -3.196 1.556 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.611 -4.696 1.350 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.154 -5.031 1.084 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.618 -4.288 -0.138 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.325 -2.951 -0.408 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.648 -2.028 1.751 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -1.936 -2.082 2.732 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -2.216 1.549 0.630 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -2.240 2.323 -0.544 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -2.142 1.708 -1.733 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.350 3.713 -0.499 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.371 4.639 -1.950 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -2.439 4.364 0.729 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.420 3.617 1.906 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.309 2.224 1.858 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 0.967 0.528 1.098 0.00 0.00 -0.308 N ATOM 32 H LIG 1 0.474 1.285 1.554 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 0.296 -0.672 0.925 0.00 0.00 +0.231 C ATOM 34 O LIG 1 0.778 -1.627 0.325 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 4.662 1.457 -0.423 0.00 0.00 +0.049 C ATOM 36 C LIG 1 4.073 2.625 0.404 0.00 0.00 +0.018 C ATOM 37 C LIG 1 2.695 2.259 0.964 0.00 0.00 +0.027 C ATOM 38 C LIG 1 2.288 0.825 0.544 0.00 0.00 +0.035 C ATOM 39 C LIG 1 3.378 -0.135 1.075 0.00 0.00 +0.027 C ATOM 40 C LIG 1 2.286 0.784 -1.002 0.00 0.00 +0.027 C ATOM 41 C LIG 1 4.757 0.229 0.506 0.00 0.00 +0.018 C ATOM 42 C LIG 1 3.668 1.147 -1.563 0.00 0.00 +0.018 C BRANCH 35 45 ATOM 43 N LIG 1 6.652 0.873 -1.793 0.00 0.00 -0.190 N ATOM 44 H LIG 1 6.218 -0.025 -1.984 0.00 0.00 +0.176 HD ATOM 45 C LIG 1 6.043 1.833 -0.972 0.00 0.00 +0.238 C ATOM 46 O LIG 1 6.608 2.878 -0.679 0.00 0.00 -0.274 OA BRANCH 43 48 ATOM 47 C LIG 1 9.287 1.400 -1.535 0.00 0.00 +0.218 C ATOM 48 S LIG 1 7.991 1.146 -2.732 0.00 0.00 +0.042 S ATOM 49 O LIG 1 7.788 2.351 -3.501 0.00 0.00 -0.155 OA ATOM 50 O LIG 1 8.242 -0.119 -3.390 0.00 0.00 -0.155 OA ENDBRANCH 43 48 ENDBRANCH 35 45 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 5