REMARK Name = BDB050123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.474 -3.934 -3.687 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -3.587 -2.437 -3.543 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.706 -1.938 -2.251 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -3.934 -0.491 -2.109 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.596 0.041 -0.689 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -4.364 -0.731 0.328 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.159 -0.350 1.251 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -3.902 -2.135 0.269 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.414 -2.234 0.691 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.538 -1.108 0.173 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.106 -0.033 -0.421 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -4.164 -2.760 -1.126 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -3.561 -1.718 -4.541 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.081 -1.296 0.335 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.472 -1.576 1.591 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.852 -1.759 1.746 0.00 0.00 +0.046 A ATOM 17 C LIG 1 2.697 -1.668 0.642 0.00 0.00 +0.121 A ATOM 18 C LIG 1 2.150 -1.413 -0.615 0.00 0.00 +0.046 A ATOM 19 C LIG 1 0.773 -1.234 -0.772 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 4.055 -1.808 0.653 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 4.694 -1.992 1.921 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 6.207 -1.904 1.708 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 6.681 -0.543 1.662 0.00 0.00 -0.486 OA BRANCH 23 24 ATOM 24 C LIG 1 6.484 0.063 0.445 0.00 0.00 +0.157 A ATOM 25 C LIG 1 7.276 -0.238 -0.674 0.00 0.00 +0.087 A ATOM 26 CL LIG 1 8.600 -1.346 -0.594 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 7.045 0.404 -1.892 0.00 0.00 +0.062 A ATOM 28 C LIG 1 6.049 1.367 -1.980 0.00 0.00 +0.126 A ATOM 29 F LIG 1 5.834 1.985 -3.148 0.00 0.00 -0.205 F ATOM 30 C LIG 1 5.292 1.723 -0.872 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.522 1.083 0.345 0.00 0.00 +0.087 A ATOM 32 CL LIG 1 4.606 1.603 1.716 0.00 0.00 -0.080 Cl ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -1.326 1.128 -0.941 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -0.768 2.015 -0.025 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -1.230 1.270 -2.160 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 0.089 3.071 -0.526 0.00 0.00 +0.077 C ATOM 37 C LIG 1 1.428 3.386 0.095 0.00 0.00 +0.024 C ATOM 38 C LIG 1 1.369 2.748 -1.257 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -1.071 2.026 1.414 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -2.488 2.453 1.754 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -3.237 1.836 2.781 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -2.561 0.515 3.684 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.540 2.281 3.069 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 -5.524 1.551 4.292 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 -5.096 3.346 2.358 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -4.358 3.979 1.364 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -3.066 3.542 1.072 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10