REMARK Name = BDB049317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.150 0.320 -3.192 0.00 0.00 +0.106 C ATOM 2 N LIG 1 -0.265 0.409 -1.794 0.00 0.00 -0.287 NA ATOM 3 C LIG 1 -1.528 1.180 -1.486 0.00 0.00 +0.041 C ATOM 4 C LIG 1 -0.970 2.428 -0.721 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.939 3.600 -0.520 0.00 0.00 +0.002 C ATOM 6 C LIG 1 -2.687 3.990 -1.785 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -3.331 2.778 -2.440 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -2.271 1.724 -2.747 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -2.372 0.176 -0.577 0.00 0.00 +0.101 C ATOM 10 C LIG 1 -3.292 0.707 0.512 0.00 0.00 -0.009 A ATOM 11 C LIG 1 -4.614 0.365 0.221 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -5.678 0.680 1.041 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.386 1.344 2.230 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.063 1.657 2.576 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.665 1.762 3.304 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.669 -0.371 -0.947 0.00 0.00 -0.284 N ATOM 17 H LIG 1 -5.499 -0.791 -1.341 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.005 1.326 1.720 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -3.403 -0.600 -1.464 0.00 0.00 +0.230 C ATOM 20 O LIG 1 -3.178 -1.295 -2.442 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -1.300 -0.783 -0.004 0.00 0.00 +0.069 C ATOM 22 C LIG 1 -0.349 -0.955 -1.188 0.00 0.00 +0.152 C ENDROOT BRANCH 21 23 ATOM 23 C LIG 1 -1.785 -2.067 0.656 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.868 -2.131 2.058 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.499 -1.063 2.785 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.318 -3.280 2.712 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.423 -3.326 4.430 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -2.688 -4.400 1.974 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.602 -4.365 0.584 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.153 -3.212 -0.069 0.00 0.00 +0.007 A ENDBRANCH 21 23 BRANCH 22 31 ATOM 31 C LIG 1 1.043 -1.400 -0.697 0.00 0.00 +0.231 C ATOM 32 N LIG 1 1.835 -0.349 -0.275 0.00 0.00 -0.308 N ATOM 33 H LIG 1 1.513 0.547 -0.637 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 1.371 -2.581 -0.650 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 3.223 -0.466 0.155 0.00 0.00 +0.035 C ATOM 36 C LIG 1 4.135 -1.001 -0.972 0.00 0.00 +0.027 C ATOM 37 C LIG 1 5.594 -1.080 -0.502 0.00 0.00 +0.020 C ATOM 38 C LIG 1 5.735 -0.556 0.942 0.00 0.00 +0.068 C ATOM 39 C LIG 1 4.841 -1.421 1.857 0.00 0.00 +0.020 C ATOM 40 C LIG 1 5.207 0.890 0.996 0.00 0.00 +0.020 C ATOM 41 C LIG 1 3.379 -1.380 1.392 0.00 0.00 +0.027 C ATOM 42 C LIG 1 3.740 0.941 0.553 0.00 0.00 +0.027 C BRANCH 38 43 ATOM 43 C LIG 1 7.181 -0.610 1.405 0.00 0.00 +0.311 C ATOM 44 O LIG 1 7.610 -1.167 2.401 0.00 0.00 -0.250 OA BRANCH 43 45 ATOM 45 O LIG 1 8.024 0.061 0.596 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 8.901 -0.062 1.018 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 38 43 ENDBRANCH 32 35 ENDBRANCH 22 31 TORSDOF 5