REMARK Name = BDB011765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.067 -0.088 0.280 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.220 -0.389 1.010 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.243 -1.368 1.773 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.331 0.434 0.812 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.428 1.634 -0.022 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.360 2.437 -0.532 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.688 3.590 -1.302 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.993 3.943 -1.619 0.00 0.00 +0.043 A ATOM 9 C LIG 1 3.030 3.164 -1.166 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 2.315 5.348 -2.553 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -1.053 2.271 -0.267 0.00 0.00 -0.263 N ATOM 12 C LIG 1 -2.013 2.683 -1.222 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -1.788 2.834 -2.421 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.746 2.042 -0.383 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -1.465 1.304 0.733 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -3.384 3.006 -0.746 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -4.485 2.571 -1.494 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -5.778 2.891 -1.077 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -5.958 3.656 0.071 0.00 0.00 +0.123 A ATOM 20 F LIG 1 -7.199 3.963 0.470 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -4.870 4.113 0.809 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -3.575 3.794 0.399 0.00 0.00 +0.016 A ENDBRANCH 12 16 BRANCH 1 24 ATOM 23 C LIG 1 -3.224 -1.280 -0.025 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -2.046 -1.112 0.660 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -1.699 -1.838 1.283 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -3.586 -0.474 -0.882 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -4.091 -2.486 0.425 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -3.314 -3.801 0.448 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.154 -3.097 -1.719 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -5.339 -2.557 -0.376 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -5.679 -1.596 -0.476 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 4 32 ATOM 32 C LIG 1 2.538 -0.053 1.507 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 3.494 -1.007 0.773 0.00 0.00 +0.020 A ATOM 34 C LIG 1 4.742 -1.334 1.421 0.00 0.00 -0.009 A ATOM 35 C LIG 1 5.677 -2.194 0.776 0.00 0.00 -0.003 A ATOM 36 C LIG 1 6.909 -2.493 1.423 0.00 0.00 +0.026 A ATOM 37 C LIG 1 7.220 -1.971 2.679 0.00 0.00 +0.016 A ATOM 38 C LIG 1 6.313 -1.146 3.320 0.00 0.00 +0.002 A ATOM 39 BR LIG 1 8.238 -3.621 0.645 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 5.332 -2.723 -0.481 0.00 0.00 +0.013 A ATOM 41 C LIG 1 4.119 -2.426 -1.097 0.00 0.00 +0.046 A ATOM 42 C LIG 1 5.101 -0.838 2.702 0.00 0.00 +0.009 A ATOM 43 C LIG 1 3.207 -1.566 -0.492 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 2.000 -1.299 -1.080 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 2.002 -1.190 -2.501 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 7