REMARK Name = BDB022381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.945 0.310 -0.066 0.00 0.00 +0.042 A ATOM 2 C LIG 1 2.529 0.547 -0.468 0.00 0.00 +0.021 A ATOM 3 C LIG 1 1.966 -0.173 -1.537 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.625 0.057 -1.881 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.148 0.994 -1.188 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.387 1.727 -0.133 0.00 0.00 +0.033 A ATOM 7 N LIG 1 2.771 -1.094 -2.270 0.00 0.00 -0.311 N ATOM 8 C LIG 1 2.207 -1.834 -3.386 0.00 0.00 +0.152 C ATOM 9 C LIG 1 4.111 -1.278 -1.976 0.00 0.00 +0.253 A ATOM 10 O LIG 1 4.865 -2.024 -2.599 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 1.734 1.509 0.194 0.00 0.00 +0.035 A ATOM 12 C LIG 1 4.658 -0.537 -0.820 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 4.396 0.974 1.078 0.00 0.00 -0.334 N ATOM 14 H LIG 1 3.718 0.831 1.830 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 6.788 1.585 0.762 0.00 0.00 +0.036 C ATOM 16 C LIG 1 5.750 0.938 1.679 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 6.122 -0.441 2.221 0.00 0.00 +0.149 A ATOM 18 N LIG 1 7.160 -1.107 1.673 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 7.411 -2.338 2.154 0.00 0.00 +0.114 A ATOM 20 C LIG 1 6.678 -2.925 3.156 0.00 0.00 +0.039 A ATOM 21 C LIG 1 5.647 -2.169 3.658 0.00 0.00 +0.114 A ATOM 22 N LIG 1 5.347 -0.933 3.217 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 -0.334 2.725 0.551 0.00 0.00 -0.298 N ATOM 24 H LIG 1 0.179 3.123 1.332 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -1.731 2.837 0.780 0.00 0.00 +0.147 A ATOM 26 C LIG 1 -2.230 4.006 1.334 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 -1.238 5.326 1.814 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 -3.591 4.061 1.500 0.00 0.00 +0.137 A ATOM 29 N LIG 1 -4.425 3.057 1.163 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 -3.882 1.949 0.635 0.00 0.00 +0.220 A ATOM 31 N LIG 1 -2.558 1.827 0.432 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 -4.710 0.877 0.321 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -4.112 -0.075 -0.640 0.00 0.00 +0.146 C ATOM 34 C LIG 1 -5.072 -1.115 -1.112 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -4.927 -2.247 -1.927 0.00 0.00 +0.139 A ATOM 36 N LIG 1 -6.085 -2.895 -2.099 0.00 0.00 -0.179 NA ATOM 37 N LIG 1 -6.973 -2.182 -1.370 0.00 0.00 -0.271 N ATOM 38 C LIG 1 -8.345 -2.622 -1.305 0.00 0.00 +0.172 C ATOM 39 C LIG 1 -6.408 -1.093 -0.781 0.00 0.00 +0.045 A ATOM 40 C LIG 1 -7.034 -0.065 0.089 0.00 0.00 +0.074 C ATOM 41 C LIG 1 -6.139 1.205 0.128 0.00 0.00 +0.114 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6