REMARK Name = BDB023852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.290 0.071 -1.764 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.929 -0.800 -0.922 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.895 -0.084 -0.235 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.751 -0.789 0.699 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.451 -2.138 0.745 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.108 -3.088 1.599 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.735 -4.428 0.989 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.361 -4.187 0.370 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.420 -2.732 0.012 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.637 -0.254 1.356 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.816 1.271 -0.651 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.632 -2.124 -0.823 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.813 1.333 -1.604 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.572 2.430 -0.221 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -5.296 3.202 -1.130 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -5.314 2.891 -2.436 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -6.019 4.302 -0.689 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -6.718 5.045 -1.562 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -6.036 4.661 0.660 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -5.314 3.905 1.592 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -4.585 2.789 1.137 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -5.248 4.207 3.052 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -4.506 3.587 3.804 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -6.041 5.207 3.533 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -5.978 5.448 4.512 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -6.609 5.772 2.911 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -6.770 5.763 1.028 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -7.180 6.122 0.215 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.257 -0.291 -2.715 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.330 -1.568 -1.399 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.471 -2.202 -1.326 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.105 -0.371 -2.058 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.906 0.556 -2.163 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.790 -1.646 0.061 0.00 0.00 +0.127 A ATOM 35 N LIG 1 3.811 -2.894 0.573 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.712 -3.666 0.453 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.789 -4.900 0.980 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.547 -3.271 -0.179 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 0.215 -4.360 -0.307 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.510 -1.992 -0.731 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.649 -1.189 -0.605 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 6.851 -1.764 1.512 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.210 -1.608 0.134 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.927 -0.867 0.235 0.00 0.00 -0.307 N ATOM 45 C LIG 1 4.963 0.590 -0.040 0.00 0.00 +0.086 C ATOM 46 C LIG 1 4.066 1.349 0.950 0.00 0.00 +0.029 C ATOM 47 C LIG 1 6.404 1.177 0.098 0.00 0.00 +0.106 C ATOM 48 N LIG 1 7.481 0.483 -0.631 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 7.846 1.179 -1.862 0.00 0.00 +0.105 C ATOM 50 C LIG 1 7.136 -0.923 -0.908 0.00 0.00 +0.106 C ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7