REMARK Name = BDB031853 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.209 2.424 -0.573 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.528 2.563 -1.798 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.196 2.141 -1.876 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.502 1.603 -0.802 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.195 1.309 -1.307 0.00 0.00 +0.152 A ATOM 6 N LIG 1 0.095 1.648 -2.596 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 2.169 1.479 0.431 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.301 2.141 -2.908 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.454 2.465 -3.856 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 3.506 1.897 0.524 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.936 -1.897 -0.112 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.834 -0.562 -0.530 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.613 0.407 0.084 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.763 1.890 -0.109 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.647 2.866 -0.422 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.836 2.281 0.881 0.00 0.00 +0.228 C ATOM 17 N LIG 1 8.203 1.132 1.558 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.913 1.125 2.274 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 8.278 3.407 1.036 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.685 2.518 -1.471 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.497 0.018 1.100 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.626 -1.284 1.536 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.827 -2.251 0.918 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.150 -4.127 -0.396 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.115 -2.761 -0.787 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -0.764 0.763 -0.522 0.00 0.00 -0.293 N ATOM 27 H LIG 1 -0.533 0.573 0.451 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.097 0.375 -0.782 0.00 0.00 +0.095 A ATOM 29 C LIG 1 -2.885 -0.152 0.260 0.00 0.00 +0.237 A ATOM 30 N LIG 1 -4.174 -0.547 0.146 0.00 0.00 -0.207 NA ATOM 31 C LIG 1 -4.731 -0.422 -1.084 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -4.041 0.068 -2.187 0.00 0.00 +0.035 A ATOM 33 C LIG 1 -2.716 0.476 -2.026 0.00 0.00 +0.031 A BRANCH 31 34 ATOM 34 C LIG 1 -6.145 -0.893 -1.273 0.00 0.00 +0.265 C ATOM 35 N LIG 1 -7.046 -0.897 -0.198 0.00 0.00 -0.296 N ATOM 36 C LIG 1 -6.824 -0.194 1.069 0.00 0.00 +0.114 C ATOM 37 C LIG 1 -8.136 0.232 1.706 0.00 0.00 +0.094 C ATOM 38 C LIG 1 -9.028 -0.973 1.936 0.00 0.00 +0.252 C ATOM 39 F LIG 1 -10.320 -0.549 1.970 0.00 0.00 -0.206 F ATOM 40 F LIG 1 -8.774 -1.489 3.169 0.00 0.00 -0.206 F ATOM 41 C LIG 1 -8.888 -2.083 0.911 0.00 0.00 +0.094 C ATOM 42 C LIG 1 -8.349 -1.533 -0.396 0.00 0.00 +0.114 C ATOM 43 O LIG 1 -6.483 -1.275 -2.395 0.00 0.00 -0.268 OA ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -2.253 -0.254 1.495 0.00 0.00 -0.478 OA ATOM 45 C LIG 1 -3.068 -0.857 2.495 0.00 0.00 +0.279 C ENDBRANCH 29 44 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6