REMARK Name = BDB016933 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.920 0.949 1.042 0.00 0.00 -0.236 N ATOM 2 C LIG 1 1.242 0.088 0.016 0.00 0.00 +0.162 C ATOM 3 C LIG 1 -0.173 0.402 0.297 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.317 1.230 1.361 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -1.613 1.509 1.602 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 -2.289 0.864 0.654 0.00 0.00 +0.114 A ATOM 7 N LIG 1 -1.419 0.161 -0.194 0.00 0.00 -0.326 N ATOM 8 C LIG 1 0.969 1.594 1.896 0.00 0.00 +0.273 C ATOM 9 O LIG 1 1.165 2.305 2.868 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 5.953 2.962 3.098 0.00 0.00 +0.048 C ATOM 11 C LIG 1 5.276 2.169 2.011 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.984 1.617 0.911 0.00 0.00 +0.181 A ATOM 13 N LIG 1 5.276 0.892 -0.020 0.00 0.00 -0.195 N ATOM 14 C LIG 1 6.208 0.477 -0.941 0.00 0.00 +0.152 A ATOM 15 N LIG 1 7.397 0.929 -0.596 0.00 0.00 -0.132 NA ATOM 16 C LIG 1 5.872 -0.352 -2.116 0.00 0.00 +0.090 C ATOM 17 N LIG 1 3.936 0.639 -0.038 0.00 0.00 -0.148 NA ATOM 18 C LIG 1 3.296 1.151 0.971 0.00 0.00 +0.150 A ATOM 19 N LIG 1 7.255 1.647 0.571 0.00 0.00 -0.128 NA ATOM 20 C LIG 1 3.948 1.945 2.057 0.00 0.00 +0.053 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 1.587 -1.384 0.199 0.00 0.00 -0.021 A ATOM 22 C LIG 1 2.258 -2.072 -0.827 0.00 0.00 +0.007 A ATOM 23 C LIG 1 2.595 -3.421 -0.681 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.267 -4.094 0.492 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 2.676 -5.755 0.667 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 1.610 -3.430 1.524 0.00 0.00 +0.020 A ATOM 27 C LIG 1 1.274 -2.081 1.381 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 -3.795 0.942 0.559 0.00 0.00 +0.058 C ATOM 29 C LIG 1 -4.285 1.700 -0.685 0.00 0.00 +0.026 C ATOM 30 C LIG 1 -5.591 1.126 -1.242 0.00 0.00 +0.085 C ATOM 31 N LIG 1 -6.507 0.824 -0.147 0.00 0.00 -0.305 NA ATOM 32 C LIG 1 -7.858 0.541 -0.621 0.00 0.00 +0.104 C ATOM 33 C LIG 1 -6.018 -0.241 0.740 0.00 0.00 +0.085 C ATOM 34 C LIG 1 -4.492 -0.406 0.737 0.00 0.00 +0.026 C ENDBRANCH 6 28 BRANCH 7 35 ATOM 35 C LIG 1 -1.775 -0.625 -1.370 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -0.986 -0.226 -2.619 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -1.693 -2.129 -1.114 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 4