REMARK Name = BDB037618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.893 -2.325 -0.649 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.232 -1.505 -0.491 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.169 -0.129 -0.372 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.507 0.336 -0.267 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.351 -0.707 -0.347 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.130 0.613 -0.363 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.165 -0.347 0.281 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.573 -1.808 -0.445 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.154 -1.724 -0.432 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.219 -2.286 -0.718 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.955 1.744 -0.150 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.281 2.011 0.166 0.00 0.00 -0.279 N ATOM 13 C LIG 1 -3.782 3.392 0.143 0.00 0.00 +0.196 C ATOM 14 C LIG 1 -5.236 3.271 0.688 0.00 0.00 +0.090 C ATOM 15 C LIG 1 -5.168 2.017 1.567 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -4.235 1.104 0.782 0.00 0.00 +0.111 C ATOM 17 O LIG 1 -1.173 2.677 -0.336 0.00 0.00 -0.268 OA BRANCH 14 18 ATOM 18 N LIG 1 -5.869 4.420 1.351 0.00 0.00 -0.314 NA ATOM 19 H LIG 1 -6.771 4.139 1.737 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 -5.081 5.069 2.388 0.00 0.00 +0.101 C ENDBRANCH 14 18 BRANCH 13 21 ATOM 21 C LIG 1 -3.793 3.977 -1.216 0.00 0.00 +0.087 C ATOM 22 N LIG 1 -3.822 4.420 -2.290 0.00 0.00 -0.195 NA ENDBRANCH 13 21 ENDBRANCH 4 11 BRANCH 8 23 ATOM 23 C LIG 1 -2.250 -3.099 -0.400 0.00 0.00 +0.114 C ATOM 24 C LIG 1 -2.958 -3.409 -1.722 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -3.675 -4.747 -1.627 0.00 0.00 +0.162 C ATOM 26 O LIG 1 -4.580 -4.759 -0.525 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -3.928 -4.571 0.729 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -3.237 -3.216 0.772 0.00 0.00 +0.055 C ENDBRANCH 8 23 BRANCH 7 29 ATOM 29 N LIG 1 3.534 0.166 0.317 0.00 0.00 -0.299 N ATOM 30 H LIG 1 4.183 -0.254 -0.339 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.913 1.157 1.188 0.00 0.00 +0.245 C ATOM 32 O LIG 1 3.126 1.700 1.956 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 5.341 1.577 1.151 0.00 0.00 +0.037 A ATOM 34 C LIG 1 6.369 0.715 0.743 0.00 0.00 +0.025 A ATOM 35 C LIG 1 7.705 1.155 0.731 0.00 0.00 +0.056 A ATOM 36 C LIG 1 7.994 2.470 1.130 0.00 0.00 +0.012 A ATOM 37 C LIG 1 6.975 3.324 1.550 0.00 0.00 +0.001 A ATOM 38 C LIG 1 5.654 2.878 1.565 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 8.820 0.243 0.276 0.00 0.00 +0.417 C ATOM 40 F LIG 1 9.274 0.566 -0.967 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.455 -1.067 0.212 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.905 0.288 1.096 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 7 29 BRANCH 6 43 ATOM 43 C LIG 1 1.631 1.160 -1.694 0.00 0.00 -0.001 C ATOM 44 C LIG 1 1.619 0.365 -2.979 0.00 0.00 +0.004 C ATOM 45 C LIG 1 0.715 1.556 -2.829 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 1.143 -4.726 -0.103 0.00 0.00 +0.025 C ATOM 47 C LIG 1 0.906 -3.682 -1.185 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9