REMARK Name = BDB031779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.192 0.301 -3.311 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.038 1.489 -2.570 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.044 1.542 -1.587 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.176 0.492 -1.322 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.663 0.958 -0.260 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.311 2.190 0.118 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.298 -0.684 -2.085 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.688 2.524 -0.707 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.100 3.444 -0.607 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.300 -0.758 -3.065 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.637 0.371 -0.221 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.902 -0.015 -1.348 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.303 0.434 -2.601 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.753 0.243 -3.987 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.282 0.184 -4.353 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.717 1.000 -4.872 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.676 1.557 -4.044 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.441 2.113 -4.394 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 5.639 1.089 -6.085 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.148 -1.059 -4.428 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.450 1.236 -2.704 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.209 1.616 -1.620 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.786 1.173 -0.365 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.080 -0.587 1.299 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.343 0.030 1.072 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.633 0.179 0.274 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.809 -0.725 -0.147 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.713 0.539 1.117 0.00 0.00 +0.171 A ATOM 29 C LIG 1 -3.410 -0.487 1.753 0.00 0.00 +0.206 A ATOM 30 C LIG 1 -4.462 -0.140 2.606 0.00 0.00 +0.169 A ATOM 31 N LIG 1 -4.753 1.148 2.850 0.00 0.00 -0.217 NA ATOM 32 C LIG 1 -4.015 2.066 2.209 0.00 0.00 +0.225 A ATOM 33 N LIG 1 -3.019 1.824 1.353 0.00 0.00 -0.217 NA BRANCH 30 34 ATOM 34 N LIG 1 -5.229 -1.155 3.231 0.00 0.00 -0.308 N ATOM 35 C LIG 1 -6.095 -1.837 2.227 0.00 0.00 +0.134 C ATOM 36 C LIG 1 -7.326 -2.458 2.906 0.00 0.00 +0.178 C ATOM 37 O LIG 1 -8.168 -1.485 3.544 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -7.441 -0.356 4.059 0.00 0.00 +0.178 C ATOM 39 C LIG 1 -5.988 -0.692 4.422 0.00 0.00 +0.134 C ENDBRANCH 30 34 BRANCH 29 40 ATOM 40 O LIG 1 -3.055 -1.785 1.483 0.00 0.00 -0.427 OA BRANCH 40 41 ATOM 41 C LIG 1 -2.606 -2.445 2.660 0.00 0.00 +0.541 C ATOM 42 F LIG 1 -3.273 -3.625 2.740 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.300 -2.762 2.453 0.00 0.00 -0.166 F ENDBRANCH 40 41 ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7