REMARK Name = BDB005311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.617 -0.734 1.049 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.658 0.271 0.878 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.539 -0.373 0.906 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.974 -0.070 0.761 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.543 -1.437 1.010 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.526 -2.417 1.229 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.626 -3.610 1.460 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.288 -1.680 1.152 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.038 -1.913 1.269 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.948 -1.684 1.084 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.871 -0.624 1.091 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.250 -0.863 1.156 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.335 0.475 1.162 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.729 -2.164 1.218 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.045 -2.413 1.281 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.843 -3.229 1.217 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.464 -2.989 1.151 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 21 ATOM 18 C LIG 1 5.751 -0.257 1.086 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.154 -0.226 -0.115 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 3.815 -0.399 -0.112 0.00 0.00 +0.231 A ATOM 21 C LIG 1 3.059 -0.555 1.035 0.00 0.00 +0.097 A ATOM 22 C LIG 1 3.792 -0.601 2.201 0.00 0.00 +0.133 A ATOM 23 N LIG 1 5.129 -0.434 2.259 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 7.757 -0.011 -0.083 0.00 0.00 +0.280 C ATOM 25 O LIG 1 7.113 -0.076 1.181 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.145 -0.399 -1.324 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 4.011 -0.417 -2.454 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -2.302 0.494 -0.613 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.188 -0.285 -1.779 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.474 0.259 -3.034 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -2.876 1.592 -3.146 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -2.990 2.378 -1.996 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.703 1.835 -0.741 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -3.165 2.153 -4.434 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -3.393 2.614 -5.473 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 0.822 1.716 0.764 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.268 2.163 -0.625 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.687 2.332 1.864 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7