REMARK Name = BDB011337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.200 0.732 -0.293 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.272 -0.304 -0.101 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.968 0.227 -0.311 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.384 -0.226 -0.296 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.064 1.022 -0.804 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.136 2.086 -0.989 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.314 3.232 -1.363 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.847 1.532 -0.683 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.500 1.881 -0.655 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.431 1.081 -1.095 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -5.092 2.363 -1.331 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -6.400 2.456 -1.623 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -7.166 3.973 -1.881 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -7.227 1.219 -1.713 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -8.424 1.212 -1.980 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -6.547 0.049 -1.465 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -7.106 -0.794 -1.522 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -5.207 -0.021 -1.170 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.880 -0.619 1.089 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -3.394 -1.909 1.316 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.858 -2.281 2.580 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.816 -1.369 3.631 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.386 -1.832 5.187 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.316 -0.087 3.430 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.851 0.287 2.166 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.480 -0.029 -1.048 0.00 0.00 +0.228 A ATOM 27 C LIG 1 2.648 0.597 -0.140 0.00 0.00 +0.078 A ATOM 28 C LIG 1 3.305 1.125 0.945 0.00 0.00 +0.129 A ATOM 29 N LIG 1 4.637 1.030 1.141 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.367 0.391 0.210 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.814 -0.148 -0.889 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.742 0.255 0.408 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.503 0.005 -0.805 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.311 1.204 1.353 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.831 -1.144 -3.085 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.891 -0.591 -2.170 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.621 -1.681 0.260 0.00 0.00 +0.081 C ATOM 38 C LIG 1 -0.092 -2.735 -0.586 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.469 -1.937 1.757 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6