REMARK Name = BDB038023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.708 2.411 -0.685 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.603 2.113 0.238 0.00 0.00 +0.111 C ATOM 3 C LIG 1 0.301 1.865 -0.526 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -0.105 3.067 -1.406 0.00 0.00 +0.082 C ATOM 5 C LIG 1 1.139 3.889 -1.825 0.00 0.00 +0.055 C ATOM 6 C LIG 1 2.356 2.990 -1.980 0.00 0.00 +0.111 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.230 2.986 1.807 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.817 4.169 1.386 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.104 4.938 2.227 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 5.312 4.706 0.228 0.00 0.00 +0.137 A ATOM 11 N LIG 1 4.307 4.150 -0.475 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.772 3.011 -0.003 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.214 2.418 1.121 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.745 2.302 2.934 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.093 2.943 3.639 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 7.942 -2.959 0.608 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.549 -3.479 1.891 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.149 -4.556 1.873 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.408 -2.708 3.044 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.988 -3.209 4.280 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.729 -1.456 3.036 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.179 -0.987 1.839 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.511 0.249 1.797 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.410 1.059 2.933 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.931 0.566 4.135 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.587 -0.670 4.187 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.302 -1.778 0.618 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 8.110 -3.779 -0.493 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 7.724 -3.316 -1.775 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 10.646 -3.779 -2.172 0.00 0.00 +0.128 C ATOM 31 N LIG 1 9.943 -2.622 -2.682 0.00 0.00 -0.316 N ATOM 32 H LIG 1 10.494 -1.838 -3.013 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 8.657 -2.265 -2.381 0.00 0.00 +0.250 C ATOM 34 O LIG 1 8.275 -1.122 -2.630 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 O LIG 1 -0.930 3.942 -0.616 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -1.091 4.745 -1.144 0.00 0.00 +0.210 HD ENDBRANCH 4 35 BRANCH 4 37 ATOM 37 C LIG 1 -0.889 2.617 -2.693 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 N LIG 1 -2.250 2.079 -2.623 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 -3.302 3.034 -2.255 0.00 0.00 +0.103 C ATOM 40 C LIG 1 -4.115 2.679 -0.985 0.00 0.00 +0.120 C ATOM 41 N LIG 1 -4.676 1.312 -1.066 0.00 0.00 -0.327 N ATOM 42 C LIG 1 -3.910 0.353 -1.891 0.00 0.00 +0.120 C ATOM 43 C LIG 1 -2.421 0.769 -1.990 0.00 0.00 +0.103 C BRANCH 41 44 ATOM 44 C LIG 1 -5.967 1.038 -0.641 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -6.704 -0.039 -1.167 0.00 0.00 +0.035 A ATOM 46 C LIG 1 -8.006 -0.244 -0.737 0.00 0.00 +0.030 A ATOM 47 C LIG 1 -8.946 -1.284 -1.153 0.00 0.00 +0.175 C ATOM 48 C LIG 1 -10.293 -1.003 -0.510 0.00 0.00 +0.143 C ATOM 49 C LIG 1 -9.979 0.131 0.446 0.00 0.00 +0.175 C ATOM 50 O LIG 1 -10.716 0.607 1.290 0.00 0.00 -0.291 OA ATOM 51 O LIG 1 -8.651 -2.226 -1.865 0.00 0.00 -0.291 OA ATOM 52 C LIG 1 -8.606 0.575 0.203 0.00 0.00 +0.029 A ATOM 53 C LIG 1 -7.919 1.619 0.778 0.00 0.00 +0.014 A ATOM 54 C LIG 1 -6.598 1.835 0.353 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 -10.926 -2.203 0.200 0.00 0.00 +0.094 C ATOM 56 C LIG 1 -11.586 -3.125 -0.811 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -11.994 -2.733 -1.903 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -11.786 -4.422 -0.407 0.00 0.00 -0.256 N ATOM 59 H LIG 1 -12.273 -5.020 -1.062 0.00 0.00 +0.157 HD ATOM 60 C LIG 1 -11.449 -4.993 0.793 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -11.769 -6.149 1.058 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -10.725 -4.115 1.786 0.00 0.00 +0.097 C ATOM 63 C LIG 1 -9.967 -2.995 1.092 0.00 0.00 +0.023 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11