REMARK Name = BDB019322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.327 1.250 -0.336 0.00 0.00 +0.027 A ATOM 2 C LIG 1 5.109 1.778 0.112 0.00 0.00 +0.052 A ATOM 3 C LIG 1 3.991 0.936 0.221 0.00 0.00 +0.091 A ATOM 4 N LIG 1 2.723 1.220 0.671 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 2.047 0.096 0.561 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.617 -0.126 0.934 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.376 0.704 0.102 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.694 -0.062 0.359 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.800 0.245 -0.625 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.889 0.799 0.052 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.044 1.190 -0.591 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.093 1.005 -1.973 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.011 0.442 -2.673 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.508 1.470 -2.837 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.628 0.868 1.413 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.264 1.209 2.119 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.852 0.052 -1.996 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.297 -1.501 0.330 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -2.368 0.361 1.718 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -1.911 0.253 2.846 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.126 -1.579 0.723 0.00 0.00 +0.071 C ATOM 22 C LIG 1 0.891 -2.300 -0.404 0.00 0.00 +0.041 C ATOM 23 C LIG 1 2.393 -2.258 -0.156 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.845 -0.903 0.062 0.00 0.00 -0.327 N ATOM 25 C LIG 1 4.096 -0.396 -0.167 0.00 0.00 +0.069 A ATOM 26 C LIG 1 5.279 -0.941 -0.673 0.00 0.00 +0.030 A ATOM 27 C LIG 1 6.382 -0.081 -0.767 0.00 0.00 +0.025 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.426 2.206 0.344 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.729 3.059 -0.730 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.952 2.528 -1.944 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.808 4.442 -0.562 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.196 5.467 -1.891 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.578 5.005 0.690 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.270 4.179 1.768 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.194 2.792 1.597 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 36 ATOM 36 N LIG 1 7.420 2.102 -0.557 0.00 0.00 -0.358 N ATOM 37 H LIG 1 7.416 2.928 0.034 0.00 0.00 +0.142 HD ATOM 38 H LIG 1 8.318 1.628 -0.554 0.00 0.00 +0.142 HD ENDBRANCH 1 36 BRANCH 18 39 ATOM 39 C LIG 1 -2.185 -2.401 1.069 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -1.958 -3.824 0.642 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.127 -4.764 0.472 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.369 -4.287 -0.735 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 18 39 TORSDOF 4