REMARK Name = BDB018077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.351 0.706 0.601 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.947 0.355 -0.693 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.620 -0.285 -1.503 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.509 0.688 -1.085 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.437 -0.464 -0.682 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.790 0.255 -0.504 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.822 -0.539 0.261 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.934 -0.759 -0.557 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.039 -1.467 -0.136 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.011 -1.969 1.166 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.903 -1.758 2.006 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.360 -2.861 1.756 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.747 -0.165 -1.796 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.409 -0.166 -2.558 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.795 -1.034 1.555 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.362 1.502 0.165 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.519 0.487 -1.872 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.113 1.106 -2.845 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.109 1.955 -0.466 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.826 2.620 0.533 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.488 1.569 1.406 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.441 -1.703 -1.565 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.587 -2.966 -0.967 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.701 -3.047 0.370 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.616 -4.135 -1.728 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.808 -5.670 -0.972 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.498 -4.066 -3.113 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.351 -2.824 -3.728 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.324 -1.653 -2.962 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 5.984 -0.702 2.399 0.00 0.00 +0.033 A ATOM 31 C LIG 1 5.867 -0.619 1.016 0.00 0.00 +0.025 A ATOM 32 C LIG 1 4.678 -0.163 0.423 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.575 0.229 1.191 0.00 0.00 +0.036 A ATOM 34 C LIG 1 3.710 0.139 2.586 0.00 0.00 +0.025 A ATOM 35 C LIG 1 4.894 -0.321 3.181 0.00 0.00 +0.025 A BRANCH 30 38 ATOM 36 O LIG 1 8.647 -1.607 1.325 0.00 0.00 -0.279 OA ATOM 37 C LIG 1 8.326 -1.558 2.503 0.00 0.00 +0.330 C ATOM 38 N LIG 1 7.139 -1.153 3.068 0.00 0.00 -0.288 N ATOM 39 H LIG 1 7.096 -1.183 4.078 0.00 0.00 +0.155 HD ENDBRANCH 30 38 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -2.360 2.514 0.494 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -3.000 3.244 -0.645 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -4.448 3.014 -1.007 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -4.043 4.295 -0.342 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 5