REMARK Name = BDB038239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.115 -1.270 2.357 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.652 -1.160 0.995 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.523 -0.819 -0.006 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.602 -1.768 0.063 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -1.111 -1.885 1.434 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.011 -2.210 2.476 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.310 -1.326 4.015 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.954 -1.619 5.322 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.088 -1.728 6.611 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.617 -1.820 5.552 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.676 -1.737 4.593 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.080 -1.432 3.350 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.374 -1.233 3.046 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.682 -1.164 3.695 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.152 -0.618 4.410 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.366 0.046 -0.037 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.790 -0.550 -1.297 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.419 -0.397 -2.347 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.576 -1.244 -1.218 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.794 -1.219 -0.011 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.327 -0.610 1.133 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.608 -0.590 2.343 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.328 -1.144 2.446 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.801 -1.744 1.304 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.512 -1.773 0.095 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.648 0.007 1.094 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.066 -1.906 -2.442 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.079 -2.868 -3.081 0.00 0.00 +0.030 C ATOM 29 C LIG 1 7.540 -0.890 -3.459 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.619 0.616 -0.181 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.137 1.437 0.855 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 10.449 4.611 -0.407 0.00 0.00 +0.128 C ATOM 33 N LIG 1 11.093 3.330 -0.271 0.00 0.00 -0.316 N ATOM 34 H LIG 1 11.232 2.753 -1.097 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 11.449 2.801 0.952 0.00 0.00 +0.250 C ATOM 36 O LIG 1 11.269 3.368 2.026 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -1.595 -1.592 -0.998 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -2.887 -0.753 -0.843 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -2.675 0.713 -0.419 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -3.910 1.313 0.266 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -5.121 0.775 -0.361 0.00 0.00 -0.328 N ATOM 42 C LIG 1 -5.323 -0.674 -0.173 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -3.984 -1.409 0.007 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -6.208 1.611 -0.641 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -7.560 1.203 -0.555 0.00 0.00 +0.157 A ATOM 46 F LIG 1 -7.848 -0.046 -0.148 0.00 0.00 -0.203 F ATOM 47 C LIG 1 -8.625 2.063 -0.856 0.00 0.00 +0.077 A ATOM 48 C LIG 1 -8.351 3.370 -1.267 0.00 0.00 +0.061 A ATOM 49 C LIG 1 -7.036 3.806 -1.397 0.00 0.00 +0.123 A ATOM 50 C LIG 1 -5.987 2.929 -1.096 0.00 0.00 +0.071 A BRANCH 47 51 ATOM 51 C LIG 1 -10.054 1.651 -0.760 0.00 0.00 +0.248 C ATOM 52 N LIG 1 -10.328 0.317 -0.559 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -9.566 -0.320 -0.327 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -10.946 2.487 -0.867 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -11.682 -0.162 -0.330 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -11.620 -1.588 0.231 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -10.599 -2.080 0.710 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -12.793 -2.302 0.183 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -12.744 -3.244 0.547 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -13.857 -2.058 -0.649 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -14.729 -2.904 -0.820 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -13.912 -0.695 -1.299 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -12.516 -0.175 -1.609 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 BRANCH 49 64 ATOM 64 O LIG 1 -6.906 5.095 -1.837 0.00 0.00 -0.495 OA ATOM 65 C LIG 1 -5.588 5.627 -1.915 0.00 0.00 +0.277 C ENDBRANCH 49 64 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13