REMARK Name = BDB005439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.192 -0.011 0.165 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.108 -0.642 -0.464 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.956 0.178 -0.255 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.383 0.304 -0.606 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.696 1.616 0.045 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.537 2.244 0.581 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.402 3.364 1.044 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.484 1.272 0.401 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.838 1.173 0.659 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.957 2.266 -0.099 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.535 3.063 0.916 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.953 3.250 2.293 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.764 3.713 0.672 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.446 3.547 -0.530 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.899 2.731 -1.507 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.731 2.504 -2.997 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.673 2.098 -1.298 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.293 -0.834 -0.158 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.372 -1.347 1.160 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.520 -0.853 2.300 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.261 -2.406 1.436 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -5.071 -2.945 0.440 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -6.144 -4.237 0.811 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -5.011 -2.446 -0.852 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.131 -1.404 -1.146 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 2.907 -1.674 0.962 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.563 -0.527 0.218 0.00 0.00 +0.060 A ATOM 28 C LIG 1 3.563 0.184 -0.464 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.891 -0.246 -0.423 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.226 -1.401 0.291 0.00 0.00 +0.016 A ATOM 31 C LIG 1 4.237 -2.110 0.980 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 5.911 0.520 -1.180 0.00 0.00 +0.244 C ATOM 33 N LIG 1 7.158 0.608 -0.603 0.00 0.00 -0.309 N ATOM 34 H LIG 1 7.274 0.313 0.357 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 5.620 1.063 -2.240 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 8.257 1.330 -1.230 0.00 0.00 +0.132 C BRANCH 36 37 ATOM 37 C LIG 1 8.036 2.846 -1.290 0.00 0.00 +0.174 C BRANCH 37 38 ATOM 38 O LIG 1 7.237 3.220 -2.408 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 6.506 2.566 -2.476 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 32 BRANCH 26 41 ATOM 40 C LIG 1 2.244 -3.181 2.683 0.00 0.00 +0.277 C ATOM 41 O LIG 1 1.885 -2.320 1.609 0.00 0.00 -0.494 OA ENDBRANCH 26 41 ENDBRANCH 1 27 BRANCH 2 42 ATOM 42 C LIG 1 0.181 -1.854 -1.274 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -0.542 -3.041 -0.643 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -0.283 -1.619 -2.713 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 9