REMARK Name = BDB052321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.902 1.292 -1.302 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.226 0.529 -0.942 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.672 -0.403 -1.870 0.00 0.00 +0.139 A ATOM 4 N LIG 1 -1.759 -1.041 -1.344 0.00 0.00 -0.339 N ATOM 5 H LIG 1 -2.245 -1.785 -1.818 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 -2.048 -0.555 -0.086 0.00 0.00 +0.049 A ATOM 7 N LIG 1 -0.152 -0.671 -3.082 0.00 0.00 -0.237 NA ATOM 8 C LIG 1 0.933 0.083 -3.370 0.00 0.00 +0.114 A ATOM 9 C LIG 1 -1.092 0.414 0.183 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.489 1.051 -2.547 0.00 0.00 +0.029 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.152 -1.060 0.731 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -4.367 -1.448 0.147 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -5.429 -1.929 0.932 0.00 0.00 -0.033 A ATOM 14 C LIG 1 -5.260 -2.021 2.320 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.059 -1.635 2.912 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.012 -1.156 2.122 0.00 0.00 +0.010 A BRANCH 13 17 ATOM 17 C LIG 1 -6.738 -2.342 0.291 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -7.884 -1.537 0.740 0.00 0.00 -0.294 NA ATOM 19 C LIG 1 -7.741 -0.117 0.344 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -9.101 0.593 0.259 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -9.948 0.039 -0.758 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -9.713 -1.357 -0.986 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -9.165 -2.088 0.249 0.00 0.00 +0.113 C ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 1 25 ATOM 24 C LIG 1 2.742 2.464 0.161 0.00 0.00 +0.100 A ATOM 25 C LIG 1 1.434 2.282 -0.393 0.00 0.00 +0.028 A ATOM 26 C LIG 1 0.700 3.359 0.056 0.00 0.00 +0.117 A ATOM 27 N LIG 1 1.548 4.097 0.823 0.00 0.00 -0.271 N ATOM 28 N LIG 1 2.790 3.593 0.892 0.00 0.00 -0.171 NA BRANCH 24 32 ATOM 29 C LIG 1 6.250 0.030 -0.281 0.00 0.00 +0.035 A ATOM 30 C LIG 1 4.990 -0.561 -0.189 0.00 0.00 +0.024 A ATOM 31 C LIG 1 3.842 0.228 -0.038 0.00 0.00 +0.012 A ATOM 32 C LIG 1 3.933 1.623 0.015 0.00 0.00 +0.003 A ATOM 33 C LIG 1 5.202 2.212 -0.059 0.00 0.00 +0.012 A ATOM 34 C LIG 1 6.349 1.424 -0.206 0.00 0.00 +0.024 A BRANCH 29 38 ATOM 35 N LIG 1 8.926 -2.401 -0.629 0.00 0.00 -0.299 N ATOM 36 H LIG 1 9.447 -1.905 0.079 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.589 -2.043 -0.675 0.00 0.00 +0.304 C ATOM 38 N LIG 1 7.448 -0.696 -0.420 0.00 0.00 -0.269 N ATOM 39 H LIG 1 8.298 -0.158 -0.499 0.00 0.00 +0.156 HD ATOM 40 O LIG 1 6.699 -2.843 -0.927 0.00 0.00 -0.253 OA BRANCH 35 42 ATOM 41 C LIG 1 10.786 -3.954 -0.983 0.00 0.00 +0.024 C ATOM 42 C LIG 1 9.288 -3.793 -0.813 0.00 0.00 +0.102 C ENDBRANCH 35 42 ENDBRANCH 29 38 ENDBRANCH 24 32 BRANCH 27 43 ATOM 43 C LIG 1 1.232 5.327 1.523 0.00 0.00 +0.140 C ATOM 44 C LIG 1 1.637 6.557 0.731 0.00 0.00 +0.029 C ENDBRANCH 27 43 ENDBRANCH 1 25 TORSDOF 8