REMARK Name = BDB023760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.660 -1.825 1.419 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.324 -1.777 0.222 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.252 -0.756 0.289 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.091 -0.503 -0.868 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.799 -1.367 -1.907 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.439 -1.348 -3.194 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.102 -2.711 -3.779 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.746 -3.056 -3.166 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.802 -2.340 -1.850 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -4.954 0.366 -0.912 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.131 -0.146 1.566 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.035 -2.582 -0.833 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.141 -0.838 2.246 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -3.794 1.026 2.105 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.479 0.989 3.322 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -4.549 -0.141 4.040 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.109 2.132 3.798 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -5.771 2.103 4.968 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -5.068 3.331 3.082 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -4.376 3.395 1.867 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -3.745 2.233 1.387 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -4.244 4.627 1.038 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -3.432 4.698 0.122 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -5.056 5.683 1.333 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -5.622 5.683 2.176 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -4.909 6.549 0.835 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -5.704 4.427 3.614 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -6.125 4.140 4.450 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.585 -2.752 1.736 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.882 -1.669 0.100 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.024 -1.625 -0.445 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.791 -2.219 1.367 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.724 -2.322 2.162 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 4.352 -0.467 -0.615 0.00 0.00 +0.127 A ATOM 35 N LIG 1 4.155 0.284 -1.715 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.903 0.354 -2.216 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.748 1.087 -3.332 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.805 -0.284 -1.663 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 0.251 -0.143 -2.407 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.998 -1.030 -0.495 0.00 0.00 +0.060 A ATOM 41 C LIG 1 3.289 -1.117 0.023 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 6.672 -1.114 -2.346 0.00 0.00 +0.030 C ATOM 43 C LIG 1 6.819 -0.466 -0.969 0.00 0.00 +0.097 C ATOM 44 N LIG 1 5.641 -0.608 -0.064 0.00 0.00 -0.308 N ATOM 45 C LIG 1 5.741 0.269 1.141 0.00 0.00 +0.135 C ATOM 46 C LIG 1 7.184 0.751 1.369 0.00 0.00 +0.179 C ATOM 47 O LIG 1 7.688 1.522 0.264 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 7.296 1.000 -1.022 0.00 0.00 +0.182 C ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7