REMARK Name = BDB011102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.698 -1.317 0.903 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.727 -0.508 0.330 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.356 -0.485 1.182 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.080 -1.185 2.293 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.634 -1.347 3.418 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.826 -0.727 3.345 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.343 -0.035 2.309 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.629 0.079 1.171 0.00 0.00 +0.152 A ATOM 9 N LIG 1 1.325 -1.699 2.111 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.366 -3.551 -2.706 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.295 -2.711 -1.465 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.057 -2.411 -0.880 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.985 -1.653 0.298 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.169 -1.235 0.915 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.406 -1.540 0.347 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.468 -2.275 -0.838 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 8 17 ATOM 17 N LIG 1 -2.165 0.724 0.067 0.00 0.00 -0.310 N ATOM 18 C LIG 1 -2.790 -0.146 -0.957 0.00 0.00 +0.078 C ATOM 19 C LIG 1 -3.478 0.885 -1.864 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -3.761 2.102 -0.981 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -3.115 1.800 0.368 0.00 0.00 +0.107 C BRANCH 18 22 ATOM 22 C LIG 1 -3.749 -1.219 -0.417 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -5.162 -0.881 0.144 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -5.628 -2.239 -0.420 0.00 0.00 +0.001 C ATOM 25 C LIG 1 -4.480 -2.132 -1.444 0.00 0.00 +0.005 C ENDBRANCH 18 22 ENDBRANCH 8 17 BRANCH 6 26 ATOM 26 C LIG 1 -2.669 -0.852 4.586 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -3.782 -0.381 4.746 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -2.023 -1.579 5.542 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -1.139 -1.865 5.209 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 6 26 BRANCH 2 30 ATOM 30 C LIG 1 0.888 0.268 -0.893 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 1.699 1.522 -0.665 0.00 0.00 -0.028 A ATOM 32 C LIG 1 1.144 2.618 0.009 0.00 0.00 +0.006 A ATOM 33 C LIG 1 1.896 3.774 0.229 0.00 0.00 +0.013 A ATOM 34 C LIG 1 3.217 3.864 -0.230 0.00 0.00 +0.055 A ATOM 35 C LIG 1 3.774 2.766 -0.901 0.00 0.00 +0.013 A ATOM 36 C LIG 1 3.021 1.610 -1.122 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 4.040 5.102 0.029 0.00 0.00 +0.417 C ATOM 38 F LIG 1 4.745 5.023 1.191 0.00 0.00 -0.166 F ATOM 39 F LIG 1 3.289 6.234 0.122 0.00 0.00 -0.166 F ATOM 40 F LIG 1 4.957 5.346 -0.949 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8