REMARK Name = BDB042945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.683 -0.602 1.701 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.124 -1.377 0.672 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.621 -2.606 0.399 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.630 -3.018 1.184 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.174 -2.322 2.198 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.682 -1.091 2.469 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.984 -0.943 -0.044 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.245 -1.253 0.735 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.195 -1.908 -0.270 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.378 -2.727 0.299 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.166 -1.462 0.308 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.313 -0.978 -0.816 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.278 -2.547 -1.296 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.845 -1.519 -1.394 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.567 -1.677 -0.117 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 5.347 -2.553 0.920 0.00 0.00 +0.000 C ATOM 17 C LIG 1 6.769 -2.881 0.453 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.389 -2.016 2.351 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.245 -0.327 -0.489 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 5.057 0.832 0.504 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 N LIG 1 5.824 2.035 0.116 0.00 0.00 -0.308 NA ATOM 22 C LIG 1 5.851 2.987 1.231 0.00 0.00 +0.104 C ATOM 23 C LIG 1 5.262 2.688 -1.068 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 24 ATOM 24 O LIG 1 -2.196 0.627 2.089 0.00 0.00 -0.434 OA BRANCH 24 26 ATOM 25 C LIG 1 -3.377 2.149 0.557 0.00 0.00 +0.082 A ATOM 26 C LIG 1 -2.216 1.636 1.153 0.00 0.00 +0.143 A ATOM 27 C LIG 1 -0.982 2.244 0.884 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -0.900 3.316 -0.005 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -2.058 3.808 -0.591 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -1.982 4.853 -1.427 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -3.297 3.252 -0.306 0.00 0.00 +0.055 A BRANCH 25 33 ATOM 32 N LIG 1 -5.514 1.016 -0.022 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -4.721 1.676 0.929 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -5.096 1.941 2.069 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 -5.081 0.683 -1.400 0.00 0.00 +0.070 C ATOM 36 C LIG 1 -5.235 -0.804 -1.727 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -5.804 1.533 -2.445 0.00 0.00 +0.028 C ENDBRANCH 32 35 BRANCH 32 39 ATOM 38 C LIG 1 -7.809 1.891 0.393 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -6.879 0.685 0.401 0.00 0.00 +0.105 C ENDBRANCH 32 39 ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 11