REMARK Name = BDB042994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.875 -2.872 -0.462 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.106 -3.395 -0.039 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.639 -4.514 -0.592 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -2.984 -5.097 -1.614 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -1.833 -4.535 -2.033 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.239 -3.455 -1.500 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.563 0.080 -0.198 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.170 -1.065 0.642 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.708 -0.521 0.569 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.147 -1.124 -0.556 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.287 -1.752 0.141 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.960 -1.892 1.560 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.121 -0.649 1.840 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.399 0.844 0.288 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.869 0.716 0.080 0.00 0.00 +0.062 C BRANCH 15 17 ATOM 16 C LIG 1 5.140 -0.295 2.142 0.00 0.00 +0.009 C ATOM 17 C LIG 1 4.305 0.863 1.580 0.00 0.00 +0.000 C ATOM 18 C LIG 1 5.039 2.188 1.831 0.00 0.00 +0.009 C ENDBRANCH 15 17 BRANCH 15 19 ATOM 19 C LIG 1 4.881 -0.019 -0.837 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 6.231 0.670 -1.065 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 7.034 -0.199 -1.881 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 7.679 0.396 -2.315 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 6.109 2.033 -1.786 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 7.432 2.546 -2.220 0.00 0.00 -0.306 NA ATOM 25 C LIG 1 8.234 3.008 -1.082 0.00 0.00 +0.104 C ATOM 26 C LIG 1 7.247 3.653 -3.166 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 O LIG 1 -3.802 -2.764 0.985 0.00 0.00 -0.434 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.171 -2.861 0.907 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -5.921 -2.045 0.048 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -7.310 -2.183 -0.028 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -7.938 -3.104 0.800 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -9.270 -3.234 0.750 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -7.209 -3.890 1.692 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.819 -3.767 1.750 0.00 0.00 +0.050 A BRANCH 29 35 ATOM 35 C LIG 1 -5.269 -1.052 -0.821 0.00 0.00 +0.251 C ATOM 36 N LIG 1 -4.824 0.168 -0.270 0.00 0.00 -0.292 N ATOM 37 O LIG 1 -5.149 -1.361 -2.004 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.050 1.024 -1.204 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -4.959 1.878 -2.096 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -2.944 1.871 -0.577 0.00 0.00 +0.028 C ENDBRANCH 36 38 BRANCH 36 41 ATOM 41 C LIG 1 -5.284 0.644 1.063 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -6.053 1.965 1.024 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -4.179 0.662 2.118 0.00 0.00 +0.028 C ENDBRANCH 36 41 ENDBRANCH 29 35 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 13