REMARK Name = BDB005694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.481 0.758 -0.761 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.101 0.699 -0.867 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.406 1.918 -0.447 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.705 2.558 0.096 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.581 3.790 0.738 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.696 4.316 0.787 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.776 3.724 0.222 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.662 2.535 -0.428 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.846 1.841 -0.117 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.973 5.606 1.466 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.041 6.228 2.206 0.00 0.00 -0.270 N ATOM 12 H LIG 1 0.897 5.958 2.442 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.609 7.343 2.689 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.066 8.154 3.422 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.896 7.415 2.226 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.098 6.246 1.428 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.872 2.050 -1.073 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -4.045 1.813 -0.343 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -5.188 1.357 -0.992 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.623 1.032 -0.110 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.135 1.158 -2.363 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.031 1.391 -3.113 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.941 1.852 -2.453 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.694 -0.244 -0.733 0.00 0.00 +0.105 C ATOM 25 N LIG 1 2.297 -0.202 -1.285 0.00 0.00 -0.295 N ATOM 26 C LIG 1 2.370 -0.225 -2.764 0.00 0.00 +0.108 C ATOM 27 C LIG 1 3.828 -0.502 -3.101 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.557 0.145 -1.942 0.00 0.00 +0.026 C BRANCH 24 29 ATOM 29 C LIG 1 3.979 -1.667 -0.156 0.00 0.00 +0.135 C ATOM 30 C LIG 1 5.458 -1.866 0.184 0.00 0.00 +0.040 C BRANCH 29 32 ATOM 31 C LIG 1 2.920 -3.173 1.372 0.00 0.00 +0.194 C ATOM 32 O LIG 1 3.216 -1.820 1.058 0.00 0.00 -0.378 OA ENDBRANCH 29 32 ENDBRANCH 24 29 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.659 -0.477 -1.262 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -1.543 -1.078 -0.149 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.723 -1.801 0.940 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -0.718 -3.317 0.762 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.135 -3.919 0.787 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -2.517 -4.396 2.189 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.197 -2.947 0.249 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.605 -1.997 -0.783 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7