REMARK Name = BDB021053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.832 6.858 -0.770 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.801 5.438 -0.516 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.941 5.171 0.447 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.871 4.662 -1.163 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.905 3.317 -0.814 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.909 2.478 -1.481 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.845 1.125 -0.864 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.754 0.679 0.065 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.394 -0.585 0.459 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -1.324 -0.976 -0.204 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.854 1.487 0.548 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.970 0.069 -1.021 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.141 2.641 -0.406 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -2.073 5.126 -1.971 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.190 0.032 -1.894 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.490 -0.247 -1.387 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.585 -0.264 -2.277 0.00 0.00 -0.014 A ATOM 18 C LIG 1 3.872 -0.526 -1.788 0.00 0.00 +0.032 A ATOM 19 C LIG 1 4.060 -0.769 -0.430 0.00 0.00 +0.045 A ATOM 20 N LIG 1 3.037 -0.750 0.451 0.00 0.00 -0.259 NA ATOM 21 C LIG 1 2.375 -0.015 -3.643 0.00 0.00 +0.008 A ATOM 22 C LIG 1 1.098 0.244 -4.135 0.00 0.00 +0.001 A ATOM 23 C LIG 1 1.796 -0.501 -0.040 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.011 0.266 -3.267 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.446 -1.035 0.116 0.00 0.00 +0.042 C ATOM 26 C LIG 1 5.486 -2.281 1.004 0.00 0.00 +0.038 C ATOM 27 C LIG 1 6.907 -2.539 1.502 0.00 0.00 +0.160 C ATOM 28 O LIG 1 7.711 -1.358 1.558 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 6.968 -0.216 1.971 0.00 0.00 +0.160 C ATOM 30 C LIG 1 5.980 0.186 0.882 0.00 0.00 +0.038 C ENDBRANCH 19 25 ENDBRANCH 12 15 BRANCH 9 31 ATOM 31 C LIG 1 -3.119 -1.402 1.491 0.00 0.00 +0.056 C ATOM 32 C LIG 1 -2.122 -2.098 2.447 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -1.806 -3.524 2.003 0.00 0.00 +0.076 C ATOM 34 C LIG 1 -3.065 -4.380 1.985 0.00 0.00 +0.249 C ATOM 35 F LIG 1 -3.223 -4.977 3.197 0.00 0.00 -0.206 F ATOM 36 F LIG 1 -2.903 -5.387 1.089 0.00 0.00 -0.206 F ATOM 37 C LIG 1 -4.345 -3.614 1.667 0.00 0.00 +0.076 C ATOM 38 C LIG 1 -4.063 -2.401 0.789 0.00 0.00 +0.017 C ENDBRANCH 9 31 TORSDOF 3