REMARK Name = BDB021807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.628 -1.694 -0.065 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -1.924 -0.813 -0.869 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.074 0.274 -1.126 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -3.087 -0.824 -1.609 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -3.008 -0.415 -2.528 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -4.211 -1.651 -1.402 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -4.449 -2.341 -0.208 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -5.601 -3.135 -0.044 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -6.513 -3.232 -1.102 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.279 -2.533 -2.279 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -7.162 -2.620 -3.282 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.145 -1.742 -2.436 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -5.825 -3.892 1.240 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -5.144 -5.069 1.277 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -7.135 -4.212 1.446 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.440 -3.195 2.344 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 0.253 0.228 -0.461 0.00 0.00 +0.080 C ATOM 18 C LIG 1 0.217 0.661 1.012 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.593 0.478 1.654 0.00 0.00 +0.086 C ATOM 20 N LIG 1 2.618 1.218 0.911 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 2.709 0.788 -0.485 0.00 0.00 +0.086 C ATOM 22 C LIG 1 1.368 0.981 -1.197 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 3.916 1.289 1.600 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 C LIG 1 4.637 -0.030 1.713 0.00 0.00 -0.019 A ATOM 25 C LIG 1 5.685 -0.491 0.817 0.00 0.00 -0.006 A ATOM 26 C LIG 1 6.165 -1.752 1.187 0.00 0.00 +0.020 A ATOM 27 C LIG 1 7.175 -2.407 0.454 0.00 0.00 +0.015 A ATOM 28 C LIG 1 7.718 -1.779 -0.668 0.00 0.00 +0.001 A ATOM 29 C LIG 1 7.270 -0.526 -1.055 0.00 0.00 +0.001 A ATOM 30 S LIG 1 5.378 -2.338 2.598 0.00 0.00 -0.096 S ATOM 31 C LIG 1 6.266 0.119 -0.326 0.00 0.00 +0.009 A ATOM 32 C LIG 1 4.421 -0.940 2.731 0.00 0.00 +0.051 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 33 ATOM 33 C LIG 1 -1.547 1.548 -1.696 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -1.977 2.574 -0.673 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.032 2.313 0.215 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.430 3.273 1.147 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.786 4.507 1.198 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -1.744 4.783 0.317 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.343 3.824 -0.616 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 3 33 TORSDOF 7