REMARK Name = BDB010596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.297 0.338 -1.244 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.074 0.537 -1.198 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -0.295 1.844 -0.816 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.979 2.334 -0.564 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.243 3.571 -0.117 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 0.142 4.302 0.062 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.141 3.936 -0.164 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.382 2.688 -0.625 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.935 1.407 -0.834 0.00 0.00 -0.195 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.320 5.684 0.561 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.764 6.458 0.741 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.724 6.210 0.570 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.328 7.642 1.190 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.026 8.604 1.465 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.040 7.591 1.289 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.428 6.279 0.863 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.774 2.366 -0.898 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.663 2.094 0.152 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.997 1.787 -0.114 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.063 1.426 1.187 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.471 1.763 -1.423 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.606 2.055 -2.476 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.267 2.359 -2.215 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 1.842 -0.828 -1.662 0.00 0.00 -0.306 N ATOM 25 H LIG 1 1.248 -1.637 -1.807 0.00 0.00 +0.150 HD BRANCH 24 26 ATOM 26 C LIG 1 3.178 -1.257 -1.205 0.00 0.00 +0.129 C BRANCH 26 27 ATOM 27 C LIG 1 3.045 -1.945 0.151 0.00 0.00 -0.025 A ATOM 28 C LIG 1 3.099 -3.346 0.234 0.00 0.00 +0.005 A ATOM 29 C LIG 1 2.945 -3.997 1.460 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.727 -3.258 2.620 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.665 -1.868 2.556 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.822 -1.216 1.331 0.00 0.00 +0.005 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.282 -0.176 -1.280 0.00 0.00 +0.186 C BRANCH 33 35 ATOM 34 C LIG 1 6.617 0.154 -1.400 0.00 0.00 +0.194 C ATOM 35 O LIG 1 5.571 -0.810 -1.381 0.00 0.00 -0.381 OA ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 36 ATOM 36 C LIG 1 -1.070 -0.486 -1.468 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -1.205 -1.550 -0.360 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -2.117 -2.696 -0.842 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.917 -3.368 0.276 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.170 -3.434 1.611 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -0.999 -4.419 1.547 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -1.711 -2.039 2.074 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -1.710 -0.978 0.968 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 9