REMARK Name = BDB040180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.781 1.046 0.410 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.449 1.212 0.440 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.677 0.244 0.978 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.229 -0.896 1.550 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.623 -1.085 1.581 0.00 0.00 -0.034 A ATOM 6 C LIG 1 -4.383 -0.072 0.973 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.290 0.462 0.903 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.735 -0.354 1.355 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.709 -1.419 1.944 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.991 0.315 0.982 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.293 -0.110 1.188 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.328 0.704 0.709 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.015 1.916 0.040 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.686 2.339 -0.154 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.682 1.504 0.326 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.198 1.658 0.240 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.361 3.616 -0.881 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.421 4.461 -1.003 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.903 3.392 -2.144 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.387 4.335 -0.256 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.774 0.287 0.853 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.298 -0.118 -0.446 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.803 -0.958 -0.756 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.760 -0.239 -0.462 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.395 1.177 -0.532 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.243 0.676 -1.719 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.169 -0.405 -1.958 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.336 -1.266 0.490 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 -4.306 -2.373 2.275 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.582 -2.111 3.163 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -5.032 -3.112 4.189 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.630 -2.834 3.624 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.411 -3.539 1.266 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -5.464 -3.394 0.216 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -5.712 -4.331 -0.758 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.014 -5.569 -0.978 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.767 -3.869 -1.481 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -7.153 -2.711 -0.992 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.338 -2.418 0.072 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -4.606 2.024 -0.179 0.00 0.00 -0.320 N ATOM 41 H LIG 1 -5.139 1.553 -0.914 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.872 3.167 -0.744 0.00 0.00 +0.199 C BRANCH 42 45 ATOM 43 C LIG 1 -1.890 4.987 -1.972 0.00 0.00 +0.131 C ATOM 44 N LIG 1 -2.098 3.635 -2.464 0.00 0.00 -0.306 N ATOM 45 C LIG 1 -3.171 2.825 -2.068 0.00 0.00 +0.232 C ATOM 46 O LIG 1 -3.562 1.886 -2.767 0.00 0.00 -0.274 OA ATOM 47 C LIG 1 -1.451 3.322 -3.728 0.00 0.00 +0.131 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11