REMARK Name = BDB005414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.400 0.292 -0.057 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.193 0.776 -0.584 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.761 -0.092 -0.152 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.209 -0.353 -0.289 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.307 -1.624 0.497 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.049 -2.087 0.962 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.761 -3.127 1.530 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.118 -1.065 0.547 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.214 -0.844 0.610 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.528 -2.347 0.621 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.910 -3.013 1.807 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.143 -2.948 3.102 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.111 -3.753 1.828 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.954 -3.794 0.721 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.603 -3.096 -0.423 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.641 -3.122 -1.796 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.407 -2.379 -0.476 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.103 0.733 0.279 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -4.140 1.267 -0.506 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.985 2.256 0.005 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.804 2.717 1.306 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.843 3.936 1.933 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.788 2.197 2.103 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.944 1.208 1.594 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.062 2.164 0.223 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.721 0.890 -0.257 0.00 0.00 +0.060 A ATOM 27 C LIG 1 3.697 0.139 -0.927 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.977 0.666 -1.132 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.282 1.964 -0.712 0.00 0.00 +0.016 A ATOM 30 C LIG 1 4.323 2.713 -0.030 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 6.003 -0.107 -1.866 0.00 0.00 +0.246 C ATOM 32 N LIG 1 6.301 -1.404 -1.454 0.00 0.00 -0.304 N ATOM 33 C LIG 1 7.181 -2.208 -2.284 0.00 0.00 +0.132 C ATOM 34 C LIG 1 5.945 -1.973 -0.160 0.00 0.00 +0.132 C ATOM 35 O LIG 1 6.536 0.443 -2.828 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 2.190 2.634 2.294 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.159 2.944 0.898 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.048 1.898 -1.506 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -0.681 3.088 -0.885 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -0.595 1.483 -2.831 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6