REMARK Name = BDB019256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.745 -1.721 -1.552 0.00 0.00 +0.044 C ATOM 2 C LIG 1 5.663 -0.977 -0.814 0.00 0.00 -0.034 A ATOM 3 C LIG 1 5.893 0.264 -0.182 0.00 0.00 +0.064 A ATOM 4 C LIG 1 4.850 0.955 0.461 0.00 0.00 +0.045 A ATOM 5 C LIG 1 3.577 0.375 0.503 0.00 0.00 +0.090 A ATOM 6 N LIG 1 2.422 0.849 1.077 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 1.508 -0.066 0.835 0.00 0.00 +0.116 A ATOM 8 C LIG 1 0.057 -0.012 1.206 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -0.712 0.902 0.216 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -2.081 0.204 0.074 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -2.870 0.621 -1.146 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.093 1.161 -0.742 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.029 1.635 -1.637 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.706 1.556 -2.992 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.482 1.014 -3.420 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -5.831 2.129 -4.163 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.200 1.135 0.640 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.984 1.473 1.178 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.551 0.538 -2.492 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -1.684 -1.226 0.078 0.00 0.00 -0.281 NA ATOM 21 C LIG 1 -3.061 0.593 1.231 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.895 0.458 2.434 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.674 -1.389 1.137 0.00 0.00 +0.071 C ATOM 24 C LIG 1 0.267 -2.583 0.903 0.00 0.00 +0.041 C ATOM 25 C LIG 1 1.287 -2.305 -0.193 0.00 0.00 +0.125 C ATOM 26 N LIG 1 2.047 -1.121 0.143 0.00 0.00 -0.327 N ATOM 27 C LIG 1 3.369 -0.863 -0.095 0.00 0.00 +0.069 A ATOM 28 C LIG 1 4.382 -1.565 -0.758 0.00 0.00 +0.032 A ENDROOT BRANCH 9 29 ATOM 29 C LIG 1 -0.735 2.393 0.520 0.00 0.00 -0.004 A ATOM 30 C LIG 1 -0.649 3.308 -0.542 0.00 0.00 +0.145 A ATOM 31 F LIG 1 -0.541 2.844 -1.798 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -0.679 4.686 -0.322 0.00 0.00 +0.076 A ATOM 33 CL LIG 1 -0.587 5.788 -1.642 0.00 0.00 -0.081 Cl ATOM 34 C LIG 1 -0.796 5.181 0.974 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -0.883 4.291 2.043 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -0.854 2.910 1.819 0.00 0.00 +0.007 A ENDBRANCH 9 29 BRANCH 3 37 ATOM 37 C LIG 1 7.211 0.944 -0.156 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.393 2.147 -0.193 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.236 0.091 0.008 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.018 0.679 0.068 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 3 37 BRANCH 20 41 ATOM 41 C LIG 1 -2.725 -2.246 -0.025 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -3.505 -2.568 1.212 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.053 -3.621 2.196 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.229 -3.892 1.302 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 20 41 TORSDOF 5