REMARK Name = BDB000005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.123 0.290 -1.854 0.00 0.00 +0.151 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.490 -1.093 -2.051 0.00 0.00 -0.389 OA ATOM 3 H LIG 1 -0.231 -1.337 -2.956 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.706 0.837 -0.522 0.00 0.00 +0.138 C BRANCH 4 5 ATOM 5 N LIG 1 -2.188 0.818 -0.505 0.00 0.00 -0.224 NA BRANCH 5 6 ATOM 6 N LIG 1 -2.683 -0.520 -0.475 0.00 0.00 -0.247 N ATOM 7 H LIG 1 -2.644 -0.992 -1.378 0.00 0.00 +0.169 HD ATOM 8 C LIG 1 -2.504 -1.350 0.637 0.00 0.00 +0.247 C ATOM 9 O LIG 1 -2.134 -0.979 1.752 0.00 0.00 -0.272 OA BRANCH 8 10 ATOM 10 C LIG 1 -2.864 -2.825 0.350 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -2.386 -3.637 1.470 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -2.370 -3.165 2.370 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -1.567 -4.723 1.284 0.00 0.00 +0.211 C ATOM 14 O LIG 1 -1.266 -5.167 0.181 0.00 0.00 -0.276 OA ATOM 15 C LIG 1 -1.077 -5.355 2.559 0.00 0.00 +0.109 C ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -4.380 -3.003 0.101 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -5.229 -2.675 1.334 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -4.701 -4.417 -0.392 0.00 0.00 +0.009 C ENDBRANCH 10 16 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 19 ATOM 19 C LIG 1 -2.761 1.661 0.562 0.00 0.00 +0.109 C BRANCH 19 20 ATOM 20 C LIG 1 -3.390 2.953 -0.011 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -2.360 3.844 -0.732 0.00 0.00 +0.005 C ATOM 22 C LIG 1 -2.857 5.280 -0.859 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -3.054 5.928 0.512 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -3.365 4.920 1.619 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.152 3.726 1.090 0.00 0.00 +0.005 C ENDBRANCH 19 20 ENDBRANCH 5 19 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 1.422 0.442 -1.879 0.00 0.00 +0.107 C BRANCH 26 28 ATOM 27 C LIG 1 2.722 0.098 0.219 0.00 0.00 +0.234 C ATOM 28 N LIG 1 2.029 -0.411 -0.854 0.00 0.00 -0.308 N ATOM 29 H LIG 1 1.907 -1.414 -0.941 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.821 1.304 0.441 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.339 -0.962 1.157 0.00 0.00 +0.161 C BRANCH 31 34 ATOM 32 C LIG 1 6.865 0.346 1.566 0.00 0.00 +0.109 C ATOM 33 C LIG 1 5.764 -0.553 1.071 0.00 0.00 +0.211 C ATOM 34 N LIG 1 4.556 -0.362 1.706 0.00 0.00 -0.304 N ATOM 35 H LIG 1 4.420 0.558 2.112 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 5.946 -1.375 0.178 0.00 0.00 -0.276 OA ENDBRANCH 31 34 BRANCH 31 37 ATOM 37 C LIG 1 2.388 -1.418 2.283 0.00 0.00 +0.012 C ATOM 38 C LIG 1 1.298 -2.357 1.763 0.00 0.00 +0.009 C ATOM 39 C LIG 1 1.752 -0.263 3.063 0.00 0.00 +0.009 C ENDBRANCH 31 37 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 40 ATOM 40 C LIG 1 2.000 0.091 -3.269 0.00 0.00 +0.060 C BRANCH 40 41 ATOM 41 C LIG 1 3.413 0.593 -3.463 0.00 0.00 -0.046 A ATOM 42 C LIG 1 3.646 1.827 -4.085 0.00 0.00 +0.004 A ATOM 43 C LIG 1 4.949 2.305 -4.244 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.029 1.560 -3.778 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.809 0.334 -3.153 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.508 -0.148 -2.998 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 26 40 ENDBRANCH 1 26 TORSDOF 16