REMARK Name = BDB035913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.554 -0.562 -0.379 0.00 0.00 -0.326 N ATOM 2 C LIG 1 1.401 0.213 0.146 0.00 0.00 +0.125 C ATOM 3 C LIG 1 0.121 -0.685 0.195 0.00 0.00 +0.088 C ATOM 4 N LIG 1 -0.180 -1.201 -1.178 0.00 0.00 -0.291 NA ATOM 5 C LIG 1 0.977 -1.939 -1.729 0.00 0.00 +0.104 C ATOM 6 C LIG 1 2.282 -1.109 -1.725 0.00 0.00 +0.120 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.257 1.204 0.461 0.00 0.00 +0.125 A ATOM 8 N LIG 1 5.408 0.945 1.479 0.00 0.00 -0.249 NA ATOM 9 C LIG 1 4.224 0.372 1.149 0.00 0.00 +0.134 A ATOM 10 C LIG 1 3.802 0.039 -0.148 0.00 0.00 +0.048 A ATOM 11 C LIG 1 4.731 0.315 -1.158 0.00 0.00 +0.027 A ATOM 12 C LIG 1 5.965 0.905 -0.863 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 13 C LIG 1 9.998 1.764 0.549 0.00 0.00 +0.128 C ATOM 14 N LIG 1 8.678 1.328 0.168 0.00 0.00 -0.313 N ATOM 15 H LIG 1 8.591 0.422 -0.273 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 7.565 1.839 0.823 0.00 0.00 +0.262 C ATOM 17 O LIG 1 7.631 2.740 1.651 0.00 0.00 -0.269 OA ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 0.267 -1.769 1.292 0.00 0.00 +0.139 C BRANCH 18 19 ATOM 19 C LIG 1 0.296 -1.171 2.634 0.00 0.00 +0.064 C ATOM 20 N LIG 1 0.306 -0.687 3.688 0.00 0.00 -0.197 NA ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 21 ATOM 21 C LIG 1 -1.414 -1.987 -1.301 0.00 0.00 +0.121 C BRANCH 21 22 ATOM 22 C LIG 1 -2.655 -1.211 -0.944 0.00 0.00 -0.015 A ATOM 23 C LIG 1 -3.499 -1.601 0.096 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -4.647 -0.852 0.390 0.00 0.00 -0.014 A ATOM 25 C LIG 1 -5.548 -1.266 1.507 0.00 0.00 +0.116 C ATOM 26 C LIG 1 -6.843 -0.498 1.607 0.00 0.00 +0.172 C ATOM 27 C LIG 1 -7.054 0.723 0.779 0.00 0.00 +0.102 C ATOM 28 C LIG 1 -6.111 1.113 -0.109 0.00 0.00 -0.010 C ATOM 29 C LIG 1 -6.181 2.392 -0.911 0.00 0.00 +0.046 C ATOM 30 O LIG 1 -7.700 -0.870 2.408 0.00 0.00 -0.292 OA ATOM 31 C LIG 1 -4.913 0.283 -0.366 0.00 0.00 +0.071 A ATOM 32 N LIG 1 -4.113 0.669 -1.384 0.00 0.00 -0.255 NA ATOM 33 C LIG 1 -3.014 -0.072 -1.650 0.00 0.00 +0.116 A BRANCH 27 34 ATOM 34 C LIG 1 -8.369 1.372 1.075 0.00 0.00 +0.421 C ATOM 35 F LIG 1 -8.407 1.900 2.325 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.415 0.511 0.961 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.671 2.395 0.231 0.00 0.00 -0.166 F ENDBRANCH 27 34 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 7