REMARK Name = BDB038628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.477 -0.874 -0.356 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.648 -2.096 0.179 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -2.886 -2.627 0.302 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.010 -1.915 -0.106 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.868 -0.641 -0.661 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.567 -0.142 -0.810 0.00 0.00 +0.052 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 4.302 0.869 -0.186 0.00 0.00 +0.002 A ATOM 8 C LIG 1 3.768 2.068 -0.702 0.00 0.00 +0.128 A ATOM 9 F LIG 1 4.585 3.100 -0.961 0.00 0.00 -0.205 F ATOM 10 C LIG 1 2.403 2.223 -0.959 0.00 0.00 +0.044 A ATOM 11 C LIG 1 1.569 1.153 -0.693 0.00 0.00 -0.015 A ATOM 12 C LIG 1 0.094 1.026 -0.865 0.00 0.00 +0.151 C ATOM 13 N LIG 1 -0.177 -0.330 -0.417 0.00 0.00 -0.248 N ATOM 14 C LIG 1 0.980 -0.983 0.007 0.00 0.00 +0.253 C ATOM 15 O LIG 1 1.167 -2.095 0.463 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 2.087 -0.034 -0.184 0.00 0.00 +0.042 A ATOM 17 C LIG 1 3.437 -0.206 0.075 0.00 0.00 +0.021 A BRANCH 7 18 ATOM 18 C LIG 1 5.781 0.738 0.074 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 6.392 -0.186 -0.879 0.00 0.00 -0.310 NA ATOM 20 H LIG 1 6.283 0.184 -1.823 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 7.812 -0.429 -0.606 0.00 0.00 +0.109 C BRANCH 21 22 ATOM 22 C LIG 1 8.741 0.770 -0.868 0.00 0.00 +0.174 C BRANCH 22 24 ATOM 23 C LIG 1 10.623 0.211 0.480 0.00 0.00 +0.194 C ATOM 24 O LIG 1 10.121 0.397 -0.837 0.00 0.00 -0.382 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 13 BRANCH 5 25 ATOM 25 C LIG 1 -5.047 0.163 -1.050 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -5.258 1.489 -0.592 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -6.377 2.219 -1.032 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -7.308 1.644 -1.900 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -7.120 0.335 -2.342 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -6.002 -0.394 -1.925 0.00 0.00 +0.010 A BRANCH 26 31 ATOM 31 C LIG 1 -4.325 2.161 0.310 0.00 0.00 +0.164 A ATOM 32 N LIG 1 -4.121 1.874 1.637 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -4.807 0.911 2.456 0.00 0.00 +0.152 C ATOM 34 C LIG 1 -3.116 2.692 2.055 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -2.727 3.453 1.059 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -3.497 3.132 -0.033 0.00 0.00 -0.129 NA ENDBRANCH 26 31 BRANCH 28 37 ATOM 37 C LIG 1 -8.450 2.395 -2.334 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -9.381 2.995 -2.680 0.00 0.00 -0.191 NA ENDBRANCH 28 37 ENDBRANCH 5 25 BRANCH 3 39 ATOM 39 C LIG 1 -3.023 -4.009 0.895 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -2.182 -4.404 2.088 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.656 -4.190 2.257 0.00 0.00 +0.010 C ENDBRANCH 3 39 TORSDOF 10