REMARK Name = BDB016873 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.276 -0.041 1.181 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -2.645 0.496 -0.081 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -1.222 0.394 0.278 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.018 -0.143 1.504 0.00 0.00 +0.149 A ATOM 5 N LIG 1 0.299 -0.244 1.784 0.00 0.00 -0.227 NA ATOM 6 C LIG 1 0.919 0.233 0.706 0.00 0.00 +0.114 A ATOM 7 N LIG 1 0.000 0.675 -0.248 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.280 -0.443 2.134 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -2.413 -0.915 3.251 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 -7.081 -1.526 4.036 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -6.575 -0.805 2.812 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -7.457 -0.175 1.881 0.00 0.00 +0.164 A ATOM 13 N LIG 1 -6.901 0.446 0.779 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -7.974 0.941 0.068 0.00 0.00 +0.135 A ATOM 15 N LIG 1 -9.090 0.647 0.703 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -7.860 1.679 -1.208 0.00 0.00 +0.088 C ATOM 17 C LIG 1 -5.533 0.506 0.531 0.00 0.00 +0.118 A ATOM 18 C LIG 1 -4.659 -0.069 1.385 0.00 0.00 +0.055 A ATOM 19 N LIG 1 -8.765 -0.054 1.840 0.00 0.00 -0.129 NA ATOM 20 C LIG 1 -5.245 -0.745 2.554 0.00 0.00 +0.032 A ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 -2.989 -0.306 -1.327 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -3.356 0.360 -2.509 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -3.662 -0.358 -3.668 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.601 -1.749 -3.658 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -3.976 -2.630 -5.086 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -3.236 -2.429 -2.499 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.929 -1.712 -1.340 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 6 28 ATOM 28 C LIG 1 2.416 0.267 0.568 0.00 0.00 +0.058 C ATOM 29 C LIG 1 3.001 -1.158 0.569 0.00 0.00 +0.026 C ATOM 30 C LIG 1 4.425 -1.209 1.133 0.00 0.00 +0.085 C ATOM 31 N LIG 1 5.137 0.024 0.784 0.00 0.00 -0.302 NA ATOM 32 C LIG 1 4.576 1.164 1.530 0.00 0.00 +0.085 C ATOM 33 C LIG 1 3.050 1.101 1.686 0.00 0.00 +0.026 C BRANCH 31 34 ATOM 34 C LIG 1 6.592 -0.084 0.978 0.00 0.00 +0.090 C BRANCH 34 35 ATOM 35 C LIG 1 7.383 -0.312 -0.344 0.00 0.00 -0.025 C ATOM 36 C LIG 1 6.990 -1.627 -1.038 0.00 0.00 +0.012 C ATOM 37 C LIG 1 8.885 -0.375 -0.002 0.00 0.00 +0.012 C ATOM 38 C LIG 1 7.151 0.857 -1.320 0.00 0.00 +0.012 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 6 28 BRANCH 7 39 ATOM 39 C LIG 1 0.229 1.307 -1.542 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.873 0.366 -2.558 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.943 2.655 -1.439 0.00 0.00 +0.030 C ENDBRANCH 7 39 TORSDOF 6