REMARK Name = BDB005662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.879 -2.142 0.435 0.00 0.00 +0.097 A ATOM 2 C LIG 1 0.031 -1.168 0.861 0.00 0.00 +0.096 A ATOM 3 C LIG 1 0.785 -1.347 2.021 0.00 0.00 +0.095 A ATOM 4 N LIG 1 1.674 -0.322 2.202 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 1.493 0.485 1.187 0.00 0.00 +0.200 A ATOM 6 C LIG 1 0.601 -2.473 2.821 0.00 0.00 +0.061 A ATOM 7 C LIG 1 -0.351 -3.365 2.370 0.00 0.00 +0.112 A ATOM 8 N LIG 1 0.421 0.080 0.415 0.00 0.00 -0.310 N ATOM 9 N LIG 1 -1.071 -3.231 1.227 0.00 0.00 -0.241 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -0.842 -2.280 -4.568 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -1.602 -2.227 -3.276 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -0.916 -2.230 -2.053 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -1.604 -2.134 -0.829 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -3.004 -2.062 -0.855 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -3.695 -2.046 -2.067 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.996 -2.118 -3.272 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 7 17 ATOM 17 C LIG 1 -0.635 -4.588 3.138 0.00 0.00 +0.201 A ATOM 18 N LIG 1 -1.541 -5.455 2.668 0.00 0.00 -0.270 N ATOM 19 H LIG 1 -2.067 -5.368 1.815 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 -1.603 -6.465 3.545 0.00 0.00 +0.440 A ATOM 21 O LIG 1 -2.317 -7.451 3.460 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 -0.720 -6.205 4.567 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 -0.099 -4.950 4.256 0.00 0.00 -0.053 NA ENDBRANCH 7 17 BRANCH 5 24 ATOM 24 N LIG 1 2.203 1.606 0.875 0.00 0.00 -0.289 N ATOM 25 C LIG 1 3.532 1.379 0.210 0.00 0.00 +0.132 C ATOM 26 C LIG 1 4.611 0.966 1.244 0.00 0.00 +0.187 C ATOM 27 O LIG 1 4.754 1.976 2.263 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 3.511 2.137 2.965 0.00 0.00 +0.179 C ATOM 29 C LIG 1 2.372 2.549 2.015 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 3.440 0.474 -1.014 0.00 0.00 -0.025 A ATOM 31 C LIG 1 3.541 -0.924 -0.924 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.424 -1.726 -2.062 0.00 0.00 +0.000 A ATOM 33 C LIG 1 3.202 -1.143 -3.307 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.096 0.241 -3.416 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.213 1.043 -2.279 0.00 0.00 +0.005 A ENDBRANCH 25 30 ENDBRANCH 5 24 BRANCH 8 36 ATOM 36 C LIG 1 -0.201 0.906 -0.605 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -1.089 2.033 -0.043 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -2.346 1.506 0.658 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -3.155 2.638 1.298 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.216 3.927 0.458 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -2.355 5.037 1.070 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -2.837 3.666 -1.002 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.464 3.014 -1.172 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 6