REMARK Name = BDB020728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.843 1.726 0.964 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.077 0.723 1.524 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.542 -0.341 2.397 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.413 0.850 1.271 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.850 1.998 0.548 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.987 2.992 0.075 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -1.734 3.977 -0.551 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.087 3.572 -0.490 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -3.132 2.379 0.195 0.00 0.00 +0.092 A ATOM 10 C LIG 1 0.406 2.808 0.294 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.189 5.175 -1.158 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -0.426 6.082 -0.432 0.00 0.00 +0.121 A ATOM 13 N LIG 1 0.089 7.228 -0.944 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -0.166 7.490 -2.236 0.00 0.00 +0.116 A ATOM 15 C LIG 1 -0.929 6.654 -3.039 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -1.448 5.481 -2.493 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 0.349 8.681 -2.740 0.00 0.00 -0.343 N ATOM 18 H LIG 1 0.895 9.099 -1.990 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 0.910 8.520 -3.567 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 22 ATOM 20 N LIG 1 2.842 0.502 0.459 0.00 0.00 -0.307 N ATOM 21 H LIG 1 2.196 -0.195 0.111 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 2.329 1.623 1.064 0.00 0.00 +0.245 C ATOM 23 O LIG 1 3.006 2.481 1.615 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 4.219 0.127 0.677 0.00 0.00 +0.145 C BRANCH 24 31 ATOM 25 C LIG 1 5.534 -4.869 -1.987 0.00 0.00 +0.063 C ATOM 26 C LIG 1 5.198 -3.537 -1.394 0.00 0.00 +0.016 A ATOM 27 N LIG 1 4.800 -3.522 -0.081 0.00 0.00 -0.326 N ATOM 28 H LIG 1 4.734 -4.387 0.442 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 4.443 -2.393 0.611 0.00 0.00 +0.254 A ATOM 30 O LIG 1 4.058 -2.459 1.774 0.00 0.00 -0.268 OA ATOM 31 C LIG 1 4.539 -1.093 -0.131 0.00 0.00 +0.037 A ATOM 32 C LIG 1 4.936 -1.115 -1.424 0.00 0.00 -0.039 A ATOM 33 C LIG 1 5.078 0.098 -2.301 0.00 0.00 +0.044 C ATOM 34 C LIG 1 5.260 -2.379 -2.071 0.00 0.00 +0.024 A ENDBRANCH 24 31 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -2.484 -0.169 1.703 0.00 0.00 +0.101 C ATOM 36 C LIG 1 -2.930 0.188 3.134 0.00 0.00 +0.031 C BRANCH 35 37 ATOM 37 N LIG 1 -2.057 -1.580 1.529 0.00 0.00 -0.292 NA ATOM 38 C LIG 1 -1.832 -1.939 0.108 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -2.873 -2.919 -0.480 0.00 0.00 +0.100 C ATOM 40 N LIG 1 -2.908 -4.197 0.249 0.00 0.00 -0.292 NA ATOM 41 C LIG 1 -2.724 -4.008 1.700 0.00 0.00 +0.100 C ATOM 42 C LIG 1 -2.943 -2.557 2.192 0.00 0.00 +0.100 C BRANCH 40 43 ATOM 43 C LIG 1 -4.084 -5.030 -0.099 0.00 0.00 +0.198 C BRANCH 43 44 ATOM 44 C LIG 1 -5.516 -4.574 0.254 0.00 0.00 +0.402 C ATOM 45 F LIG 1 -5.649 -4.293 1.570 0.00 0.00 -0.169 F ATOM 46 F LIG 1 -5.884 -3.476 -0.442 0.00 0.00 -0.169 F ATOM 47 F LIG 1 -6.404 -5.552 -0.040 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 4 35 TORSDOF 9