REMARK Name = BDB006136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.086 0.120 -1.615 0.00 0.00 -0.264 N ATOM 2 C LIG 1 0.133 0.852 -0.898 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.426 -0.089 -0.042 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.405 -0.431 1.046 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.994 -1.699 0.528 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.960 -2.380 -0.213 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.926 -3.545 -0.575 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.055 -1.315 -0.610 0.00 0.00 +0.153 A ATOM 9 N LIG 1 0.881 -1.215 -1.541 0.00 0.00 -0.166 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.257 -1.734 -0.160 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.034 -2.915 -0.152 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.630 -4.162 0.590 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.243 -2.949 -0.870 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.697 -1.827 -1.563 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.939 -0.664 -1.552 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.490 0.725 -2.407 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.728 -0.612 -0.861 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.198 0.691 1.701 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -3.418 0.513 2.405 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.055 -0.821 2.698 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.096 1.630 2.948 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -3.524 2.894 2.931 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.354 4.230 3.623 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.253 3.057 2.415 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.598 1.961 1.844 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 2 26 ATOM 26 C LIG 1 -0.225 2.294 -1.165 0.00 0.00 +0.032 C ATOM 27 C LIG 1 -0.682 2.530 -2.608 0.00 0.00 +0.014 C ATOM 28 C LIG 1 0.855 3.282 -0.734 0.00 0.00 +0.014 C ENDBRANCH 2 26 BRANCH 1 29 ATOM 29 C LIG 1 2.148 0.572 -2.491 0.00 0.00 +0.178 C BRANCH 29 35 ATOM 30 C LIG 1 6.583 -0.572 2.248 0.00 0.00 +0.109 C ATOM 31 C LIG 1 5.596 -1.410 1.475 0.00 0.00 +0.212 C ATOM 32 N LIG 1 4.944 -0.796 0.414 0.00 0.00 -0.302 N ATOM 33 C LIG 1 5.074 0.621 0.080 0.00 0.00 +0.110 C ATOM 34 C LIG 1 3.831 1.143 -0.635 0.00 0.00 +0.055 C ATOM 35 C LIG 1 3.593 0.389 -1.958 0.00 0.00 +0.088 C ATOM 36 C LIG 1 4.024 -1.091 -1.861 0.00 0.00 +0.055 C ATOM 37 C LIG 1 4.056 -1.603 -0.424 0.00 0.00 +0.110 C ATOM 38 O LIG 1 5.391 -2.579 1.799 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 O LIG 1 4.474 0.985 -2.944 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 4.255 1.927 -3.044 0.00 0.00 +0.210 HD ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 1 29 TORSDOF 6