REMARK Name = BDB023453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.304 0.747 -1.393 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.545 -0.514 -0.665 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -0.383 -1.064 -0.165 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.210 -2.122 0.409 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.697 -0.119 -0.435 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.029 -0.210 -0.045 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.898 0.843 -0.355 0.00 0.00 -0.013 A ATOM 8 C LIG 1 2.348 1.956 -1.052 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.001 2.010 -1.423 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.541 3.091 -2.064 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.168 0.957 -1.129 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.210 1.861 -0.840 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.006 2.379 0.456 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.850 3.360 0.986 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.918 3.834 0.232 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.964 5.032 0.885 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.152 3.332 -1.045 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.310 2.349 -1.572 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.053 1.255 -3.764 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -1.580 0.405 -2.757 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 4.385 0.874 0.022 0.00 0.00 +0.091 C ATOM 22 C LIG 1 4.617 2.007 1.042 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 5.092 -0.434 0.511 0.00 0.00 +0.029 C ATOM 24 C LIG 1 5.016 -1.604 -0.498 0.00 0.00 +0.035 C ATOM 25 C LIG 1 5.088 -2.963 0.188 0.00 0.00 +0.160 C ATOM 26 O LIG 1 6.036 -2.913 1.244 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 5.600 -2.116 2.343 0.00 0.00 +0.160 C ATOM 28 C LIG 1 4.759 -0.901 1.937 0.00 0.00 +0.035 C ENDBRANCH 21 23 BRANCH 21 29 ATOM 29 O LIG 1 5.094 1.272 -1.168 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 4.794 0.699 -1.895 0.00 0.00 +0.211 HD ENDBRANCH 21 29 ENDBRANCH 7 21 BRANCH 2 31 ATOM 31 C LIG 1 -2.873 -1.152 -0.629 0.00 0.00 +0.120 C BRANCH 31 32 ATOM 32 C LIG 1 -3.573 -0.895 0.705 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -4.774 -0.165 0.730 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -5.425 0.108 1.935 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.886 -0.355 3.131 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -5.682 -0.017 4.618 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -3.707 -1.095 3.130 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -3.055 -1.365 1.923 0.00 0.00 +0.007 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -2.828 -2.644 -0.994 0.00 0.00 +0.147 C BRANCH 39 40 ATOM 40 C LIG 1 -4.196 -3.148 -1.358 0.00 0.00 +0.307 C ATOM 41 O LIG 1 -5.133 -2.499 -1.791 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.304 -4.484 -1.209 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -5.222 -4.687 -1.485 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 2 31 TORSDOF 10