REMARK Name = BDB019937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.892 -1.713 0.071 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.540 -1.749 0.426 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.348 -0.800 -0.093 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.116 0.204 -0.954 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.470 0.254 -1.317 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.348 -0.710 -0.795 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.832 -3.726 2.273 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -4.578 -3.550 1.581 0.00 0.00 -0.273 N ATOM 9 N LIG 1 -3.863 -4.630 1.226 0.00 0.00 -0.167 NA ATOM 10 C LIG 1 -2.772 -4.125 0.609 0.00 0.00 +0.173 A ATOM 11 C LIG 1 -2.816 -2.697 0.598 0.00 0.00 +0.032 A ATOM 12 C LIG 1 -4.000 -2.371 1.224 0.00 0.00 +0.117 A BRANCH 10 13 ATOM 13 C LIG 1 -1.697 -4.997 0.020 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -1.311 -4.570 -1.215 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.071 -6.297 -0.130 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.573 -5.004 0.789 0.00 0.00 -0.164 F ENDBRANCH 10 13 ENDBRANCH 1 11 BRANCH 3 17 ATOM 17 C LIG 1 1.771 -0.855 0.329 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.695 -0.483 -0.623 0.00 0.00 -0.304 N ATOM 19 H LIG 1 2.403 -0.328 -1.576 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 2.064 -1.234 1.456 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 4.110 -0.442 -0.321 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.496 0.880 0.326 0.00 0.00 -0.025 A ATOM 23 C LIG 1 4.093 2.112 -0.218 0.00 0.00 +0.027 A ATOM 24 C LIG 1 4.450 3.319 0.394 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 3.898 4.782 -0.342 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 5.225 3.308 1.557 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 5.706 4.758 2.364 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 5.635 2.090 2.104 0.00 0.00 +0.022 A ATOM 29 C LIG 1 5.274 0.886 1.493 0.00 0.00 +0.007 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 4.889 -0.636 -1.599 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.037 -2.017 -2.192 0.00 0.00 +0.006 C ATOM 32 C LIG 1 6.229 -1.332 -1.584 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 3 17 BRANCH 5 33 ATOM 33 C LIG 1 -1.996 1.357 -2.209 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -2.471 2.477 -1.428 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -3.798 2.620 -1.014 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -4.778 1.834 -1.283 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -5.623 2.203 -0.847 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -3.795 3.793 -0.251 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -4.927 4.312 0.474 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -2.503 4.302 -0.185 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -1.700 3.505 -0.904 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8