REMARK Name = BDB045321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.419 -0.591 -0.110 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.863 -1.928 0.351 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.023 -2.473 1.525 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.539 -2.238 1.371 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.944 -1.261 0.253 0.00 0.00 +0.053 C ATOM 6 C LIG 1 2.069 -2.039 -1.075 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.884 -0.163 0.121 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.165 1.033 0.178 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.325 -1.946 0.820 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.772 -1.121 1.868 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.095 -1.185 2.312 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.981 -2.080 1.719 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.610 -2.158 2.267 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.556 -2.915 0.689 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.233 -2.853 0.246 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -0.259 -3.936 1.858 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.784 -4.278 3.116 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.063 -5.609 3.426 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.710 -6.006 4.971 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.824 -6.618 2.498 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.300 -6.293 1.247 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.020 -4.962 0.929 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.205 0.266 -1.051 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.028 -0.550 -2.022 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.006 -0.215 -3.497 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.374 -1.485 -3.014 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.016 1.330 -0.310 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -2.592 2.623 -1.401 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -1.469 3.099 -2.186 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -3.781 2.122 -2.070 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -1.905 4.614 0.401 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -3.119 3.993 -0.304 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -4.125 3.483 0.736 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.792 5.068 -1.176 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 3.301 -0.615 0.647 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.939 0.320 -0.384 0.00 0.00 +0.218 C ATOM 37 N LIG 1 4.796 1.234 0.213 0.00 0.00 -0.285 N ATOM 38 H LIG 1 4.883 1.185 1.220 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 3.758 0.188 -1.587 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 5.553 2.241 -0.419 0.00 0.00 +0.033 A ATOM 41 C LIG 1 6.394 3.014 0.393 0.00 0.00 +0.024 A ATOM 42 C LIG 1 7.179 4.034 -0.155 0.00 0.00 +0.020 A ATOM 43 C LIG 1 7.129 4.297 -1.526 0.00 0.00 +0.052 A ATOM 44 C LIG 1 6.288 3.535 -2.340 0.00 0.00 +0.020 A ATOM 45 C LIG 1 5.504 2.513 -1.788 0.00 0.00 +0.024 A BRANCH 43 46 ATOM 46 C LIG 1 7.934 5.340 -2.091 0.00 0.00 +0.099 C ATOM 47 N LIG 1 8.593 6.184 -2.539 0.00 0.00 -0.191 NA ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11