REMARK Name = BDB041548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.078 -2.272 1.423 0.00 0.00 +0.122 A ATOM 2 N LIG 1 -1.849 -1.742 1.393 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.640 -0.584 0.745 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.696 0.087 0.127 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -4.009 -0.426 0.154 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -4.167 -1.640 0.840 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.330 -0.059 0.708 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.782 -0.660 1.300 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.906 -1.682 1.950 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.930 0.210 1.008 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.254 0.049 1.373 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.173 1.029 0.970 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.726 2.136 0.210 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.374 2.284 -0.156 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.487 1.296 0.260 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.015 1.173 0.029 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 1.897 3.458 -0.968 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.334 3.072 -2.147 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.880 4.342 -1.289 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.939 4.175 -0.319 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.637 0.892 1.344 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.287 -0.266 0.716 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 6.321 -0.155 -0.754 0.00 0.00 +0.088 C ATOM 24 C LIG 1 7.395 -1.052 -1.386 0.00 0.00 +0.000 C ATOM 25 C LIG 1 7.312 -1.027 -2.911 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.794 -0.632 -0.910 0.00 0.00 +0.006 C ATOM 27 C LIG 1 8.773 -0.023 0.492 0.00 0.00 +0.016 C ATOM 28 C LIG 1 7.600 -0.548 1.315 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -5.264 0.370 -0.515 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -5.023 0.919 -1.959 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -5.725 -0.213 -2.535 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -6.324 -0.506 -1.251 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -5.798 1.349 0.546 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -6.950 2.200 0.145 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -8.246 2.048 0.570 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -8.769 1.056 1.470 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -8.960 3.043 -0.023 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -8.158 3.777 -0.758 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.893 3.256 -0.642 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -3.195 -3.467 2.130 0.00 0.00 -0.318 N ATOM 41 H LIG 1 -2.233 -3.656 2.426 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.728 -4.602 1.388 0.00 0.00 +0.192 C BRANCH 42 44 ATOM 43 C LIG 1 -2.010 -5.473 -0.463 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.788 -5.086 0.368 0.00 0.00 -0.087 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 10