REMARK Name = BDB041227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.137 -0.516 0.629 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.332 -1.419 0.635 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.034 -1.726 1.495 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.530 -0.717 0.671 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.337 0.116 -0.016 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.663 -0.061 0.106 0.00 0.00 +0.167 A ATOM 7 N LIG 1 -4.242 -1.012 0.855 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.409 -1.823 1.536 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.515 0.830 -0.656 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -5.888 0.959 -0.533 0.00 0.00 +0.151 A ATOM 11 O LIG 1 -6.330 1.869 -1.447 0.00 0.00 -0.358 OA ATOM 12 N LIG 1 -5.268 2.376 -2.160 0.00 0.00 -0.083 NA ATOM 13 C LIG 1 -4.181 1.757 -1.685 0.00 0.00 +0.092 A ATOM 14 C LIG 1 -2.851 2.080 -2.254 0.00 0.00 +0.070 C BRANCH 10 15 ATOM 15 C LIG 1 -6.943 0.340 0.328 0.00 0.00 +0.052 C ATOM 16 C LIG 1 -7.576 -0.857 -0.381 0.00 0.00 +0.015 C ATOM 17 C LIG 1 -8.018 1.351 0.735 0.00 0.00 +0.015 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.671 -3.420 3.118 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.140 -2.531 2.143 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.334 0.364 -0.427 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.846 0.375 -0.421 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.542 1.024 0.608 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.939 1.038 0.620 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.668 0.390 -0.384 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.973 -0.248 -1.419 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.574 -0.263 -1.434 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 6.131 0.424 -0.344 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.965 -0.671 -0.431 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.571 -2.058 -0.508 0.00 0.00 +0.150 C ATOM 30 C LIG 1 8.259 -0.233 -0.363 0.00 0.00 +0.119 A ATOM 31 C LIG 1 8.187 1.138 -0.198 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.853 1.518 -0.172 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 9.307 2.127 -0.052 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.236 2.824 1.113 0.00 0.00 -0.164 F ATOM 35 F LIG 1 10.524 1.514 -0.058 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.332 3.035 -1.062 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8