REMARK Name = BDB022359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.201 -2.880 -0.171 0.00 0.00 +0.032 A ATOM 2 C LIG 1 0.068 -2.058 -0.227 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.198 -2.477 0.241 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.394 -1.583 0.164 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.567 -2.117 0.531 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -3.735 -3.487 1.055 0.00 0.00 +0.253 A ATOM 7 N LIG 1 -2.596 -4.260 1.180 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.738 -5.606 1.712 0.00 0.00 +0.152 C ATOM 9 O LIG 1 -4.867 -3.857 1.360 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -1.320 -3.782 0.758 0.00 0.00 +0.054 A ATOM 11 C LIG 1 -0.182 -4.602 0.828 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.061 -4.154 0.373 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 2.478 -2.453 -0.590 0.00 0.00 -0.313 N ATOM 14 H LIG 1 3.013 -3.202 -1.025 0.00 0.00 +0.152 HD BRANCH 13 20 ATOM 15 C LIG 1 3.149 1.140 0.041 0.00 0.00 +0.129 A ATOM 16 N LIG 1 3.918 1.504 -1.011 0.00 0.00 -0.229 NA ATOM 17 C LIG 1 4.231 0.535 -1.899 0.00 0.00 +0.149 A ATOM 18 CL LIG 1 5.231 1.125 -3.172 0.00 0.00 -0.061 Cl ATOM 19 C LIG 1 3.814 -0.786 -1.811 0.00 0.00 +0.110 A ATOM 20 C LIG 1 2.996 -1.146 -0.727 0.00 0.00 +0.054 A ATOM 21 C LIG 1 2.655 -0.150 0.200 0.00 0.00 +0.057 A BRANCH 15 24 ATOM 22 C LIG 1 3.023 4.429 2.015 0.00 0.00 +0.132 C ATOM 23 N LIG 1 3.549 3.334 1.218 0.00 0.00 -0.302 N ATOM 24 C LIG 1 2.759 2.194 1.036 0.00 0.00 +0.265 C ATOM 25 O LIG 1 1.714 2.018 1.664 0.00 0.00 -0.268 OA ATOM 26 C LIG 1 4.898 3.505 0.700 0.00 0.00 +0.132 C ENDBRANCH 15 24 BRANCH 19 27 ATOM 27 C LIG 1 4.201 -1.745 -2.796 0.00 0.00 +0.104 C ATOM 28 N LIG 1 4.510 -2.562 -3.559 0.00 0.00 -0.191 NA ENDBRANCH 19 27 ENDBRANCH 13 20 ENDBRANCH 1 13 BRANCH 4 29 ATOM 29 N LIG 1 -2.201 -0.284 -0.285 0.00 0.00 -0.331 N ATOM 30 H LIG 1 -1.272 0.094 -0.091 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.125 0.849 -0.524 0.00 0.00 +0.086 C ATOM 32 C LIG 1 -3.800 1.278 0.786 0.00 0.00 +0.039 C ATOM 33 C LIG 1 -4.144 0.481 -1.611 0.00 0.00 +0.039 C BRANCH 31 34 ATOM 34 C LIG 1 -2.296 2.067 -1.024 0.00 0.00 +0.151 A ATOM 35 N LIG 1 -2.956 3.158 -1.473 0.00 0.00 -0.238 NA ATOM 36 C LIG 1 -2.204 4.209 -1.849 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -0.832 4.223 -1.788 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -0.248 3.074 -1.313 0.00 0.00 +0.114 A ATOM 39 N LIG 1 -0.944 1.988 -0.929 0.00 0.00 -0.238 NA ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 7