REMARK Name = BDB001187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.455 -0.132 -0.179 0.00 0.00 -0.285 N ATOM 2 C LIG 1 1.825 -1.434 0.173 0.00 0.00 +0.307 C ATOM 3 N LIG 1 3.141 -1.587 0.533 0.00 0.00 -0.267 N ATOM 4 H LIG 1 3.787 -0.906 0.161 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 1.012 -2.357 0.144 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.748 -2.744 1.071 0.00 0.00 +0.070 A ATOM 7 C LIG 1 5.150 -2.790 1.093 0.00 0.00 +0.147 A ATOM 8 F LIG 1 5.853 -1.761 0.595 0.00 0.00 -0.203 F ATOM 9 C LIG 1 5.840 -3.879 1.614 0.00 0.00 +0.078 A ATOM 10 C LIG 1 5.114 -4.942 2.127 0.00 0.00 +0.126 A ATOM 11 F LIG 1 5.761 -6.000 2.632 0.00 0.00 -0.205 F ATOM 12 C LIG 1 3.723 -4.924 2.131 0.00 0.00 +0.040 A ATOM 13 C LIG 1 3.038 -3.823 1.605 0.00 0.00 +0.029 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 2.205 1.087 0.168 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 2.640 1.909 -1.052 0.00 0.00 +0.019 C BRANCH 15 16 ATOM 16 C LIG 1 3.735 1.254 -1.902 0.00 0.00 +0.002 C BRANCH 16 17 ATOM 17 C LIG 1 5.144 1.813 -1.662 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 5.651 1.638 -0.231 0.00 0.00 -0.000 C BRANCH 18 20 ATOM 19 C LIG 1 8.125 1.303 -0.760 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.084 2.136 -0.028 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 21 ATOM 21 C LIG 1 0.062 0.049 -0.615 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -0.925 0.121 0.558 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 -2.343 0.314 0.082 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -3.099 -0.785 -0.347 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -4.406 -0.614 -0.811 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -4.972 0.657 -0.833 0.00 0.00 +0.122 A ATOM 27 C LIG 1 -4.215 1.762 -0.443 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -2.909 1.593 0.020 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 -6.232 0.914 -1.291 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 -7.339 0.291 -0.608 0.00 0.00 +0.203 C ATOM 31 C LIG 1 -7.169 0.261 0.924 0.00 0.00 +0.068 C BRANCH 30 32 ATOM 32 C LIG 1 -7.642 -1.117 -1.160 0.00 0.00 +0.349 C ATOM 33 O LIG 1 -7.236 -1.608 -2.202 0.00 0.00 -0.246 OA BRANCH 32 34 ATOM 34 O LIG 1 -8.496 -1.829 -0.391 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 -8.601 -2.672 -0.882 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 30 32 BRANCH 30 36 ATOM 36 C LIG 1 -8.578 1.151 -0.984 0.00 0.00 +0.056 C ATOM 37 C LIG 1 -8.488 2.614 -0.559 0.00 0.00 +0.008 C ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 15