REMARK Name = BDB040194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.124 -1.223 -0.909 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -1.714 -1.266 -0.967 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.938 -0.120 -0.780 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.519 1.065 -0.535 0.00 0.00 -0.237 NA ATOM 5 C LIG 1 -2.864 1.144 -0.469 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -3.683 0.034 -0.639 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.470 -0.183 -0.838 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.322 0.903 -0.636 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.106 2.072 -0.374 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.691 0.395 -0.801 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.887 1.081 -0.697 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.076 0.368 -0.908 0.00 0.00 -0.032 A ATOM 13 C LIG 1 5.019 -1.017 -1.197 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.792 -1.702 -1.297 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.629 -0.964 -1.093 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.200 -1.401 -1.127 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.729 -3.174 -1.607 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.109 -3.879 -0.621 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.948 -3.752 -1.778 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.025 -3.429 -2.743 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.412 1.069 -0.782 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.815 1.141 0.622 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.669 0.231 1.055 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.173 1.695 0.799 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.241 0.599 0.531 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.162 0.194 2.016 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.523 1.565 2.311 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.383 3.079 0.220 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.033 -2.569 -1.105 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.402 -2.375 -1.871 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.641 -2.657 -3.180 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.632 -3.467 -2.345 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.102 -3.266 0.271 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -6.964 -3.543 1.478 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -6.183 -4.594 0.885 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.926 -4.504 0.342 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -4.564 -5.704 -0.065 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -5.596 -6.575 0.185 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -6.559 -5.896 0.759 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 C LIG 1 -3.445 2.503 -0.180 0.00 0.00 +0.060 C BRANCH 40 41 ATOM 41 C LIG 1 -3.257 2.880 1.290 0.00 0.00 +0.041 C BRANCH 41 42 ATOM 42 C LIG 1 -3.864 4.227 1.598 0.00 0.00 -0.047 A ATOM 43 C LIG 1 -3.138 5.399 1.349 0.00 0.00 +0.003 A ATOM 44 C LIG 1 -3.701 6.649 1.612 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -4.994 6.738 2.123 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.726 5.577 2.370 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.165 4.327 2.107 0.00 0.00 +0.003 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 11