REMARK Name = BDB040189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.484 1.086 0.120 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.161 1.230 -0.068 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.359 0.148 0.040 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -1.872 -1.107 0.346 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.249 -1.302 0.548 0.00 0.00 -0.034 A ATOM 6 C LIG 1 -4.047 -0.157 0.404 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.016 0.361 -0.171 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.032 -0.583 -0.185 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.000 -1.792 -0.050 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.281 0.154 -0.430 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.571 -0.335 -0.517 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.605 0.580 -0.762 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.304 1.958 -0.894 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.983 2.440 -0.805 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.978 1.506 -0.569 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.503 1.707 -0.419 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.663 3.904 -0.949 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.752 4.675 -1.217 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.103 4.422 0.177 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.777 4.142 -1.954 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.042 0.100 -0.837 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.572 -0.105 0.503 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.281 0.663 1.107 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.998 -0.436 0.634 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.664 -1.076 -0.612 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.841 -0.094 -0.396 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.864 0.824 0.373 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.253 -1.149 1.956 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -3.865 -2.777 0.884 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -3.102 -3.575 2.019 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.067 -2.933 3.033 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -5.087 -2.808 1.886 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.088 -3.488 -0.468 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -4.449 -4.930 -0.396 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -3.576 -5.973 -0.576 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -2.167 -5.902 -0.857 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -4.308 -7.111 -0.433 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -5.558 -6.799 -0.189 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.650 -5.427 -0.177 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -4.349 2.179 -0.034 0.00 0.00 -0.323 N ATOM 41 H LIG 1 -4.985 2.231 0.756 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.679 3.469 -0.220 0.00 0.00 +0.160 C BRANCH 42 46 ATOM 43 C LIG 1 -7.239 6.760 -1.524 0.00 0.00 +0.150 C ATOM 44 N LIG 1 -6.161 6.079 -0.855 0.00 0.00 -0.340 N ATOM 45 C LIG 1 -5.603 4.893 -1.235 0.00 0.00 +0.111 A ATOM 46 C LIG 1 -4.613 4.643 -0.304 0.00 0.00 +0.076 A ATOM 47 N LIG 1 -4.584 5.654 0.636 0.00 0.00 -0.239 NA ATOM 48 C LIG 1 -5.521 6.500 0.272 0.00 0.00 +0.199 A ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11