REMARK Name = BDB042854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.178 0.620 -3.096 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.819 0.643 -2.751 0.00 0.00 +0.187 A ATOM 3 N LIG 1 0.879 0.614 -3.719 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 1.341 0.555 -4.979 0.00 0.00 +0.247 A ATOM 5 N LIG 1 2.637 0.518 -5.348 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 3.581 0.542 -4.385 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 1.428 0.679 -1.388 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.080 1.243 -1.141 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.781 0.077 -0.641 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.343 0.239 0.798 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -2.533 0.900 0.195 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.275 0.097 -1.040 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.023 -1.183 -0.914 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.460 -0.681 -0.816 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.809 0.513 0.844 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -4.019 1.218 2.229 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -3.095 0.699 3.337 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -3.924 2.747 2.160 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.973 0.851 -0.140 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -6.400 0.550 0.347 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 -6.607 -0.923 0.733 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 -8.018 -1.270 0.982 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -8.580 -0.528 2.115 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 -8.186 -2.736 1.221 0.00 0.00 +0.198 C BRANCH 24 25 ATOM 25 C LIG 1 -7.755 -3.733 0.125 0.00 0.00 +0.402 C ATOM 26 F LIG 1 -8.183 -4.982 0.436 0.00 0.00 -0.169 F ATOM 27 F LIG 1 -6.410 -3.797 0.004 0.00 0.00 -0.169 F ATOM 28 F LIG 1 -8.271 -3.421 -1.083 0.00 0.00 -0.169 F ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 4.120 0.632 -2.081 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 6.479 0.674 -1.764 0.00 0.00 +0.082 A ATOM 31 C LIG 1 5.326 1.251 -2.316 0.00 0.00 +0.143 A ATOM 32 C LIG 1 5.431 2.476 -2.990 0.00 0.00 +0.050 A ATOM 33 C LIG 1 6.682 3.072 -3.164 0.00 0.00 +0.042 A ATOM 34 C LIG 1 7.821 2.454 -2.653 0.00 0.00 +0.124 A ATOM 35 F LIG 1 9.016 3.027 -2.831 0.00 0.00 -0.205 F ATOM 36 C LIG 1 7.736 1.257 -1.956 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 6.025 -0.617 0.311 0.00 0.00 -0.295 N ATOM 38 C LIG 1 6.421 -0.607 -1.036 0.00 0.00 +0.250 C ATOM 39 O LIG 1 6.771 -1.609 -1.662 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 5.925 -1.938 0.965 0.00 0.00 +0.070 C ATOM 41 C LIG 1 4.495 -2.477 0.870 0.00 0.00 +0.028 C ATOM 42 C LIG 1 6.423 -1.959 2.411 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 6.701 1.359 1.672 0.00 0.00 +0.024 C ATOM 44 C LIG 1 5.562 0.576 1.036 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 14