REMARK Name = BDB061957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.801 -0.688 -2.527 0.00 0.00 -0.272 NA ATOM 2 H LIG 1 -3.130 -0.816 -3.285 0.00 0.00 +0.189 HD ATOM 3 C LIG 1 -3.180 -0.510 -1.411 0.00 0.00 +0.183 C ATOM 4 N LIG 1 -3.896 -0.348 -0.240 0.00 0.00 -0.241 N ATOM 5 C LIG 1 -3.239 -0.059 0.948 0.00 0.00 +0.224 C ATOM 6 O LIG 1 -3.778 0.444 1.935 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 -1.783 -0.438 1.004 0.00 0.00 +0.126 C ATOM 8 C LIG 1 -1.052 0.021 -0.254 0.00 0.00 +0.066 C ATOM 9 C LIG 1 -1.024 1.561 -0.406 0.00 0.00 +0.037 C ATOM 10 N LIG 1 -1.823 -0.466 -1.399 0.00 0.00 -0.307 N ATOM 11 H LIG 1 -1.395 -0.257 -2.293 0.00 0.00 +0.150 HD ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -5.368 -0.182 -0.309 0.00 0.00 +0.089 C ATOM 13 C LIG 1 -5.753 1.299 -0.422 0.00 0.00 +0.054 C ATOM 14 C LIG 1 -7.273 1.458 -0.360 0.00 0.00 +0.117 C ATOM 15 C LIG 1 -7.675 2.925 -0.262 0.00 0.00 +0.038 C ATOM 16 O LIG 1 -7.896 0.759 0.724 0.00 0.00 -0.377 OA ATOM 17 C LIG 1 -7.004 0.080 1.601 0.00 0.00 +0.162 C ATOM 18 C LIG 1 -6.130 -0.893 0.826 0.00 0.00 +0.051 C ENDBRANCH 4 12 BRANCH 8 19 ATOM 19 C LIG 1 0.366 -0.611 -0.280 0.00 0.00 -0.004 A ATOM 20 C LIG 1 1.442 -0.213 0.554 0.00 0.00 +0.067 A ATOM 21 CL LIG 1 1.259 0.997 1.789 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 2.729 -0.817 0.461 0.00 0.00 +0.050 A ATOM 23 C LIG 1 2.921 -1.861 -0.448 0.00 0.00 +0.025 A ATOM 24 C LIG 1 1.873 -2.305 -1.242 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.621 -1.695 -1.154 0.00 0.00 +0.007 A BRANCH 22 26 ATOM 26 N LIG 1 3.796 -0.373 1.282 0.00 0.00 -0.311 N ATOM 27 H LIG 1 3.473 0.229 2.040 0.00 0.00 +0.152 HD BRANCH 26 28 ATOM 28 C LIG 1 5.162 -0.228 1.012 0.00 0.00 +0.068 A ATOM 29 C LIG 1 5.751 -0.279 -0.233 0.00 0.00 +0.137 A ATOM 30 N LIG 1 7.081 -0.185 -0.465 0.00 0.00 -0.238 NA ATOM 31 C LIG 1 7.890 -0.041 0.603 0.00 0.00 +0.132 A ATOM 32 N LIG 1 7.421 0.010 1.864 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 6.083 -0.089 2.032 0.00 0.00 +0.137 A BRANCH 31 34 ATOM 34 C LIG 1 9.384 0.066 0.401 0.00 0.00 +0.057 C ATOM 35 C LIG 1 10.187 -1.190 0.143 0.00 0.00 +0.012 C ATOM 36 C LIG 1 10.030 -0.169 -0.944 0.00 0.00 +0.012 C ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 8 19 TORSDOF 5