REMARK Name = BDB019269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.971 -0.412 -1.295 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.809 -0.930 -0.698 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.838 -0.008 -0.301 0.00 0.00 +0.070 A ATOM 4 C LIG 1 3.975 1.377 -0.472 0.00 0.00 +0.089 A ATOM 5 N LIG 1 2.869 2.063 0.003 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 2.081 1.121 0.449 0.00 0.00 +0.116 A ATOM 7 C LIG 1 0.749 1.046 1.086 0.00 0.00 +0.084 C ATOM 8 C LIG 1 -0.413 1.046 0.083 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -1.437 0.062 0.719 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.360 -0.558 -0.308 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.680 -0.192 -0.027 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.747 -0.589 -0.805 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.460 -1.382 -1.916 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.140 -1.754 -2.225 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -5.747 -1.916 -2.928 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -3.733 0.597 1.111 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.568 0.975 1.533 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.076 -1.339 -1.418 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -0.644 -0.851 1.569 0.00 0.00 -0.279 NA ATOM 20 C LIG 1 -2.467 0.803 1.649 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.231 1.445 2.662 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 0.744 -0.418 1.621 0.00 0.00 +0.089 C ATOM 23 C LIG 1 1.778 -1.188 0.754 0.00 0.00 +0.143 C ATOM 24 C LIG 1 5.142 1.875 -1.070 0.00 0.00 +0.031 A ATOM 25 N LIG 1 2.629 -0.115 0.286 0.00 0.00 -0.326 N ATOM 26 C LIG 1 6.135 0.970 -1.478 0.00 0.00 +0.017 A ENDROOT BRANCH 8 27 ATOM 27 C LIG 1 -0.935 2.403 -0.356 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -1.378 2.572 -1.678 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.316 1.531 -2.525 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.881 3.793 -2.129 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -2.427 3.972 -3.752 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.952 4.879 -1.261 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.519 4.734 0.056 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.017 3.508 0.505 0.00 0.00 +0.007 A ENDBRANCH 8 27 BRANCH 1 36 ATOM 35 O LIG 1 6.944 -2.592 -1.602 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.011 -1.383 -1.721 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.084 -0.794 -2.276 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.674 -1.542 -2.505 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 BRANCH 19 39 ATOM 39 C LIG 1 -0.923 -2.262 1.701 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -2.194 -2.495 2.461 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.607 -3.913 2.779 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -3.410 -3.103 1.806 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 19 39 TORSDOF 5