REMARK Name = BDB050110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.959 3.910 5.176 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -2.540 2.561 4.830 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -2.696 2.262 3.481 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -3.080 0.877 3.155 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.436 0.654 1.658 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.915 1.928 1.053 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.593 2.324 1.708 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -2.752 2.846 1.011 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.732 2.321 -0.024 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.441 0.839 0.128 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.273 0.075 0.874 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.091 3.058 2.406 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -2.868 1.781 5.725 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.227 0.342 -0.552 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -0.008 0.606 -1.911 0.00 0.00 +0.008 A ATOM 16 C LIG 1 1.149 0.150 -2.551 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.113 -0.576 -1.843 0.00 0.00 -0.047 A ATOM 18 C LIG 1 1.908 -0.823 -0.481 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.752 -0.366 0.157 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 3.369 -1.057 -2.524 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 4.513 -0.056 -2.373 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 5.785 -0.564 -3.045 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 6.825 0.409 -2.953 0.00 0.00 -0.491 OA BRANCH 23 24 ATOM 24 C LIG 1 7.669 0.402 -1.876 0.00 0.00 +0.137 A ATOM 25 C LIG 1 8.746 1.307 -1.911 0.00 0.00 +0.060 A ATOM 26 BR LIG 1 9.015 2.470 -3.391 0.00 0.00 -0.047 Br ATOM 27 C LIG 1 9.661 1.383 -0.854 0.00 0.00 +0.022 A ATOM 28 C LIG 1 9.506 0.555 0.254 0.00 0.00 +0.039 A ATOM 29 C LIG 1 8.441 -0.335 0.293 0.00 0.00 +0.127 A ATOM 30 F LIG 1 8.284 -1.126 1.362 0.00 0.00 -0.205 F ATOM 31 C LIG 1 7.526 -0.419 -0.755 0.00 0.00 +0.085 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 32 ATOM 32 C LIG 1 -2.105 -1.399 1.031 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -2.428 -2.220 -0.045 0.00 0.00 -0.290 N ATOM 34 O LIG 1 -1.716 -1.825 2.119 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.165 -3.641 0.074 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -1.501 -4.446 -1.016 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -0.750 -4.141 0.241 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -3.102 -1.761 -1.271 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 C LIG 1 -4.545 -1.329 -1.074 0.00 0.00 -0.010 A ATOM 40 C LIG 1 -5.104 -0.232 -1.768 0.00 0.00 +0.064 A ATOM 41 CL LIG 1 -4.145 0.663 -2.908 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -6.446 0.129 -1.550 0.00 0.00 +0.060 A ATOM 43 CL LIG 1 -7.192 1.472 -2.348 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -7.239 -0.605 -0.665 0.00 0.00 +0.021 A ATOM 45 C LIG 1 -6.708 -1.707 -0.002 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -5.378 -2.071 -0.214 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 11 32 TORSDOF 10