REMARK Name = BDB044467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.557 1.317 0.088 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.588 1.148 1.087 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.430 0.717 -0.667 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.469 0.811 -1.893 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.417 -0.142 0.139 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.630 -0.316 -0.657 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.506 -0.761 -1.560 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.871 -0.345 -0.061 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.054 0.011 1.105 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.007 -0.885 -0.950 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.203 -1.012 -0.129 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.280 -0.422 0.692 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.117 -2.001 -0.283 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.093 -2.844 -1.166 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.040 -1.896 0.697 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.132 -2.845 0.796 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.934 -2.390 2.025 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.618 -4.266 1.048 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.045 -2.775 -0.434 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.240 -0.044 -2.215 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.710 1.372 -1.959 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.788 2.420 -1.819 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.230 3.721 -1.571 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.594 3.988 -1.464 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.519 2.955 -1.603 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.080 1.653 -1.849 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -0.724 -1.479 0.465 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -1.646 -2.529 0.976 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -2.317 -3.346 0.095 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -3.067 -4.125 0.839 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -2.902 -3.856 2.167 0.00 0.00 -0.351 N ATOM 32 H LIG 1 -3.385 -4.314 2.929 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -1.988 -2.843 2.273 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.670 2.047 -0.529 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.246 3.037 0.508 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 3.326 4.017 0.006 0.00 0.00 -0.009 C ATOM 37 C LIG 1 3.857 4.881 1.174 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.222 6.265 1.211 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.500 7.052 -0.070 0.00 0.00 +0.000 C ATOM 40 C LIG 1 3.618 6.166 -1.310 0.00 0.00 +0.000 C ATOM 41 C LIG 1 2.814 4.881 -1.164 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 2.688 1.046 -1.160 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 O LIG 1 3.593 1.711 -2.046 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 3.054 2.050 -2.787 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 3.506 0.273 -0.119 0.00 0.00 +0.077 C BRANCH 45 46 ATOM 46 C LIG 1 4.438 -0.815 -0.703 0.00 0.00 +0.141 C ATOM 47 C LIG 1 3.672 -1.954 -1.374 0.00 0.00 +0.051 C BRANCH 46 50 ATOM 48 N LIG 1 6.515 -1.867 0.046 0.00 0.00 -0.313 N ATOM 49 H LIG 1 6.812 -1.450 -0.834 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 5.277 -1.410 0.458 0.00 0.00 +0.245 C ATOM 51 O LIG 1 4.863 -1.508 1.611 0.00 0.00 -0.273 OA BRANCH 48 52 ATOM 52 C LIG 1 7.511 -2.276 1.010 0.00 0.00 +0.104 C BRANCH 52 53 ATOM 53 C LIG 1 8.752 -2.834 0.317 0.00 0.00 +0.022 C BRANCH 53 55 ATOM 54 C LIG 1 10.324 -2.312 2.257 0.00 0.00 +0.007 C ATOM 55 C LIG 1 9.845 -3.368 1.262 0.00 0.00 -0.016 C ATOM 56 C LIG 1 9.398 -4.634 1.998 0.00 0.00 +0.007 C ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 48 52 ENDBRANCH 46 50 BRANCH 46 57 ATOM 57 O LIG 1 5.338 -0.268 -1.680 0.00 0.00 -0.380 OA ATOM 58 H LIG 1 5.064 0.663 -1.837 0.00 0.00 +0.211 HD ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 22