REMARK Name = BDB005268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.034 0.476 1.032 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.329 0.076 -0.116 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.984 0.093 0.242 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.325 -0.215 -0.308 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.143 -0.024 0.935 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.385 0.456 2.031 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.763 0.766 3.150 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.030 0.495 1.541 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.199 0.776 2.024 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.436 -0.606 1.061 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.779 -1.499 2.102 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.811 -2.000 3.142 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.097 -1.994 2.179 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.053 -1.656 1.225 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.702 -0.808 0.185 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.871 -0.384 -1.004 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.410 -0.288 0.101 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.730 0.704 -1.446 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.758 2.103 -1.296 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.140 2.927 -2.357 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.502 2.363 -3.577 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.969 3.378 -4.885 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.491 0.981 -3.745 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.107 0.154 -2.685 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.379 -0.445 1.028 0.00 0.00 +0.230 A ATOM 26 C LIG 1 2.481 0.597 1.152 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.064 1.800 1.472 0.00 0.00 +0.131 A ATOM 28 N LIG 1 4.396 1.986 1.597 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.179 0.915 1.433 0.00 0.00 +0.218 A ATOM 30 N LIG 1 4.717 -0.306 1.133 0.00 0.00 -0.179 NA BRANCH 25 32 ATOM 31 C LIG 1 3.825 -2.745 0.901 0.00 0.00 +0.279 C ATOM 32 O LIG 1 2.870 -1.701 0.738 0.00 0.00 -0.479 OA ENDBRANCH 25 32 BRANCH 29 33 ATOM 33 N LIG 1 6.536 1.133 1.583 0.00 0.00 -0.311 N ATOM 34 H LIG 1 6.685 2.133 1.470 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 7.424 0.326 0.755 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 7.375 0.754 -0.717 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 7.773 2.120 -0.839 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 7.670 2.364 -1.775 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 0.910 -0.247 -1.415 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.762 0.898 -2.415 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.407 -1.574 -1.983 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 9