REMARK Name = BDB005808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.361 0.194 -0.531 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.299 0.506 0.301 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.186 1.747 -0.077 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.534 2.039 -1.232 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.270 3.194 -1.968 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.737 4.004 -1.477 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.427 3.740 -0.341 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.164 2.628 0.395 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.472 1.080 -1.491 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 7.336 -1.250 0.000 0.00 0.00 +0.109 C ATOM 11 C LIG 1 6.301 -2.052 -0.748 0.00 0.00 +0.213 C ATOM 12 N LIG 1 4.976 -1.716 -0.541 0.00 0.00 -0.298 N ATOM 13 C LIG 1 3.932 -2.408 -1.303 0.00 0.00 +0.130 C ATOM 14 C LIG 1 2.729 -1.485 -1.611 0.00 0.00 +0.090 C ATOM 15 C LIG 1 1.671 -2.268 -2.391 0.00 0.00 +0.029 C ATOM 16 N LIG 1 2.120 -0.927 -0.359 0.00 0.00 -0.295 N ATOM 17 C LIG 1 3.046 -0.888 0.804 0.00 0.00 +0.127 C ATOM 18 C LIG 1 4.511 -0.679 0.384 0.00 0.00 +0.127 C ATOM 19 O LIG 1 6.644 -2.967 -1.496 0.00 0.00 -0.276 OA ENDBRANCH 1 16 BRANCH 6 20 ATOM 20 C LIG 1 -1.135 5.253 -2.173 0.00 0.00 +0.201 A ATOM 21 N LIG 1 -0.610 5.600 -3.360 0.00 0.00 -0.270 N ATOM 22 H LIG 1 0.056 5.132 -3.947 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -1.183 6.761 -3.714 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -0.958 7.375 -4.744 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -2.058 7.135 -2.730 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -1.999 6.111 -1.734 0.00 0.00 -0.053 NA ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 -1.930 2.483 1.620 0.00 0.00 +0.022 A ATOM 28 C LIG 1 -3.314 2.269 1.597 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -4.014 2.124 2.790 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 -5.703 1.823 2.780 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -3.313 2.210 3.982 0.00 0.00 +0.130 A ATOM 32 N LIG 1 -1.980 2.436 4.055 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 -1.331 2.590 2.875 0.00 0.00 +0.120 A ENDBRANCH 8 27 BRANCH 2 34 ATOM 34 C LIG 1 -0.261 -0.378 1.312 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -1.611 -1.008 0.922 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -2.256 -1.656 2.158 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -3.588 -2.321 1.820 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.433 -3.353 0.697 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -4.784 -3.972 0.344 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.788 -2.717 -0.539 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.459 -2.042 -0.204 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 5