REMARK Name = BDB005230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.372 -0.202 -0.850 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.437 -0.346 0.178 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.231 -0.409 -0.445 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.197 -0.559 -0.103 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.790 -0.481 -1.481 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.784 -0.472 -2.495 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.930 -0.581 -3.702 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.462 -0.351 -1.780 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.783 -0.247 -2.046 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.004 -1.178 -1.719 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.248 -0.543 -1.559 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.388 0.916 -1.227 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.423 -1.298 -1.725 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.363 -2.646 -2.080 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.127 -3.252 -2.275 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -4.051 -4.914 -2.714 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -2.950 -2.528 -2.099 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.720 0.510 0.843 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.465 0.180 2.000 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.807 -1.243 2.356 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.910 1.207 2.852 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.633 2.542 2.564 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.190 3.779 3.622 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.912 2.880 1.427 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.461 1.872 0.573 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.389 1.209 -0.395 0.00 0.00 +0.131 A ATOM 27 C LIG 1 3.813 -0.039 -0.683 0.00 0.00 +0.062 A ATOM 28 C LIG 1 4.654 -1.140 -0.884 0.00 0.00 +0.053 A ATOM 29 C LIG 1 6.029 -0.997 -0.734 0.00 0.00 +0.124 A ATOM 30 F LIG 1 6.824 -2.060 -0.909 0.00 0.00 -0.205 F ATOM 31 C LIG 1 6.594 0.229 -0.398 0.00 0.00 +0.042 A ATOM 32 C LIG 1 5.771 1.340 -0.225 0.00 0.00 +0.049 A BRANCH 26 34 ATOM 33 C LIG 1 3.449 3.018 -1.448 0.00 0.00 +0.277 C ATOM 34 O LIG 1 3.609 2.322 -0.209 0.00 0.00 -0.494 OA ENDBRANCH 26 34 ENDBRANCH 1 27 BRANCH 2 35 ATOM 35 C LIG 1 1.638 -0.468 1.617 0.00 0.00 +0.083 C ATOM 36 C LIG 1 2.034 0.845 2.288 0.00 0.00 +0.030 C ATOM 37 C LIG 1 2.574 -1.612 2.010 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 5