REMARK Name = BDB040167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.788 0.458 -0.852 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.546 -0.551 -1.818 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.249 -1.030 -2.084 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.203 -0.469 -1.358 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.260 -0.767 -1.403 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -0.818 0.133 -0.415 0.00 0.00 -0.248 N ATOM 7 C LIG 1 0.163 0.924 0.185 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.107 1.798 1.030 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.443 0.527 -0.417 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.711 1.010 -0.146 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.191 0.175 -0.092 0.00 0.00 +0.130 A ATOM 12 N LIG 1 -2.594 0.999 0.888 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.892 1.043 1.222 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -4.845 0.264 0.581 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.484 -0.593 -0.469 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -3.110 -0.622 -0.778 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 -5.558 -1.480 -1.266 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.921 -0.825 -1.643 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.841 -1.392 -2.981 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.403 -1.522 -2.816 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.668 -2.907 -0.690 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.534 -2.992 0.520 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.719 -3.681 0.600 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -8.365 -4.448 -0.432 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -8.190 -3.485 1.861 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.355 -2.723 2.524 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -6.310 -2.421 1.685 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 28 ATOM 28 N LIG 1 -4.200 1.906 2.269 0.00 0.00 -0.326 N ATOM 29 H LIG 1 -3.299 2.317 2.520 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.219 2.910 2.004 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -5.481 3.739 3.259 0.00 0.00 +0.022 C ATOM 32 C LIG 1 -6.169 4.989 2.729 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -5.627 5.194 1.315 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -4.765 3.973 1.005 0.00 0.00 +0.022 C ENDBRANCH 28 30 ENDBRANCH 13 28 ENDBRANCH 6 11 BRANCH 3 35 ATOM 35 C LIG 1 1.998 -2.114 -3.095 0.00 0.00 +0.418 C ATOM 36 F LIG 1 3.095 -2.474 -3.812 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.526 -3.254 -2.519 0.00 0.00 -0.166 F ATOM 38 F LIG 1 1.054 -1.751 -4.009 0.00 0.00 -0.166 F ENDBRANCH 3 35 BRANCH 1 39 ATOM 39 C LIG 1 5.204 0.949 -0.597 0.00 0.00 +0.120 C BRANCH 39 41 ATOM 40 C LIG 1 7.532 0.004 -0.660 0.00 0.00 +0.074 C ATOM 41 N LIG 1 6.109 -0.143 -0.271 0.00 0.00 -0.293 NA ATOM 42 C LIG 1 5.958 -0.648 1.101 0.00 0.00 +0.100 C ATOM 43 C LIG 1 6.642 -2.023 1.268 0.00 0.00 +0.099 C ATOM 44 N LIG 1 8.047 -2.083 0.833 0.00 0.00 -0.303 NA ATOM 45 C LIG 1 8.959 -1.604 1.860 0.00 0.00 +0.105 C ATOM 46 C LIG 1 8.201 -1.409 -0.472 0.00 0.00 +0.103 C BRANCH 40 48 ATOM 47 C LIG 1 9.843 1.113 -0.359 0.00 0.00 +0.009 C ATOM 48 C LIG 1 8.343 1.191 -0.023 0.00 0.00 +0.001 C ATOM 49 C LIG 1 7.864 2.578 -0.479 0.00 0.00 +0.009 C ENDBRANCH 40 48 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 10