REMARK Name = BDB019843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.028 -0.196 -0.580 0.00 0.00 +0.072 A ATOM 2 N LIG 1 0.322 -0.166 -0.518 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 0.908 1.043 -0.307 0.00 0.00 +0.126 A ATOM 4 C LIG 1 0.210 2.234 -0.161 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -1.184 2.201 -0.243 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -1.803 0.957 -0.439 0.00 0.00 +0.033 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -0.400 -2.569 1.171 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -1.350 -2.644 0.003 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -1.633 -1.520 -0.814 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -2.522 -1.688 -1.899 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.109 -2.924 -2.174 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -2.812 -4.011 -1.368 0.00 0.00 +0.124 A ATOM 13 F LIG 1 -3.370 -5.200 -1.632 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -1.942 -3.885 -0.293 0.00 0.00 +0.042 A ENDBRANCH 1 9 BRANCH 3 15 ATOM 15 C LIG 1 2.402 1.030 -0.200 0.00 0.00 +0.263 C ATOM 16 N LIG 1 2.966 -0.205 -0.433 0.00 0.00 -0.306 N ATOM 17 H LIG 1 2.309 -0.970 -0.569 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 3.034 2.038 0.092 0.00 0.00 -0.269 OA BRANCH 16 19 ATOM 19 C LIG 1 4.351 -0.491 -0.170 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 4.519 -1.042 1.224 0.00 0.00 -0.029 A ATOM 21 C LIG 1 4.402 -2.419 1.467 0.00 0.00 +0.026 A ATOM 22 C LIG 1 4.510 -2.925 2.767 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 4.347 -4.632 2.979 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 4.738 -2.054 3.837 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 4.886 -2.607 5.467 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 4.847 -0.681 3.604 0.00 0.00 +0.022 A ATOM 27 C LIG 1 4.733 -0.178 2.306 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 3 15 BRANCH 5 28 ATOM 28 C LIG 1 -1.985 3.471 -0.062 0.00 0.00 +0.160 C BRANCH 28 29 ATOM 29 N LIG 1 -3.143 3.526 -0.931 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -3.102 3.681 -2.321 0.00 0.00 +0.201 A ATOM 31 N LIG 1 -2.119 3.715 -3.139 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 -1.244 3.582 -2.632 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -4.428 3.822 -2.674 0.00 0.00 -0.331 N ATOM 34 H LIG 1 -4.716 4.073 -3.606 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -5.246 3.829 -1.574 0.00 0.00 +0.103 A ATOM 36 C LIG 1 -4.465 3.644 -0.499 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6