REMARK Name = BDB023497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.124 1.647 -0.043 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.569 0.973 -1.146 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.245 0.569 -1.080 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.548 -0.131 -2.094 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.809 -0.322 -1.563 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.937 0.228 -0.214 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.125 -0.420 -3.196 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.568 0.808 0.020 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.048 1.473 1.104 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.806 1.734 2.175 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.286 1.888 1.079 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.243 -0.854 0.839 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.251 -0.670 1.805 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.527 -1.655 2.758 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.790 -2.836 2.769 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.142 -4.053 3.931 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.773 -3.036 1.842 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.499 -2.052 0.888 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.590 2.096 -0.032 0.00 0.00 +0.091 C ATOM 20 C LIG 1 3.990 2.753 -1.368 0.00 0.00 +0.047 C BRANCH 19 26 ATOM 21 C LIG 1 6.299 -3.963 0.623 0.00 0.00 +0.109 C ATOM 22 C LIG 1 6.000 -2.908 1.658 0.00 0.00 +0.212 C ATOM 23 N LIG 1 5.550 -1.671 1.197 0.00 0.00 -0.302 N ATOM 24 C LIG 1 5.738 -1.227 -0.182 0.00 0.00 +0.108 C ATOM 25 C LIG 1 4.683 -0.210 -0.613 0.00 0.00 +0.025 C ATOM 26 C LIG 1 4.592 0.966 0.375 0.00 0.00 +0.028 C ATOM 27 C LIG 1 4.323 0.402 1.786 0.00 0.00 +0.025 C ATOM 28 C LIG 1 5.384 -0.616 2.193 0.00 0.00 +0.108 C ATOM 29 O LIG 1 6.147 -3.162 2.854 0.00 0.00 -0.276 OA ENDBRANCH 19 26 BRANCH 19 30 ATOM 30 O LIG 1 3.715 3.146 0.946 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 4.627 3.481 0.915 0.00 0.00 +0.211 HD ENDBRANCH 19 30 ENDBRANCH 1 19 BRANCH 6 32 ATOM 32 O LIG 1 -2.987 1.201 -0.209 0.00 0.00 -0.346 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.781 2.391 -0.970 0.00 0.00 +0.179 C BRANCH 33 34 ATOM 34 C LIG 1 -4.030 3.260 -0.969 0.00 0.00 +0.070 C ATOM 35 C LIG 1 -5.392 2.573 -0.949 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -4.914 3.297 0.275 0.00 0.00 +0.019 C BRANCH 34 37 ATOM 37 C LIG 1 -3.918 4.495 -1.807 0.00 0.00 +0.219 C ATOM 38 O LIG 1 -4.038 4.451 -3.022 0.00 0.00 -0.275 OA ATOM 39 N LIG 1 -3.643 5.643 -1.131 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -3.548 5.678 -0.126 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 -3.571 6.500 -1.663 0.00 0.00 +0.145 HD ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 5 42 ATOM 42 C LIG 1 -2.923 -0.850 -2.341 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 C LIG 1 -3.474 -2.163 -1.831 0.00 0.00 +0.059 A ATOM 44 N LIG 1 -2.707 -3.273 -2.001 0.00 0.00 -0.257 NA ATOM 45 C LIG 1 -3.185 -4.442 -1.510 0.00 0.00 +0.131 A ATOM 46 C LIG 1 -4.397 -4.563 -0.851 0.00 0.00 +0.059 A ATOM 47 CL LIG 1 -4.925 -6.077 -0.243 0.00 0.00 -0.082 Cl ATOM 48 C LIG 1 -5.176 -3.425 -0.692 0.00 0.00 +0.023 A ATOM 49 C LIG 1 -4.713 -2.207 -1.190 0.00 0.00 +0.026 A ENDBRANCH 42 43 ENDBRANCH 5 42 TORSDOF 10