REMARK Name = BDB010702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.509 -0.207 0.911 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.331 -0.359 0.186 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.729 -0.276 1.073 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.135 0.076 2.270 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.803 0.354 3.396 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.128 0.266 3.239 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.797 -0.092 2.117 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.117 -0.398 0.998 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.220 0.112 2.164 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.243 0.194 0.610 0.00 0.00 -0.041 A ATOM 11 C LIG 1 3.931 0.326 1.080 0.00 0.00 +0.035 A ATOM 12 C LIG 1 2.889 -0.314 0.410 0.00 0.00 +0.106 A ATOM 13 N LIG 1 3.091 -1.085 -0.682 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.363 -1.207 -1.120 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.454 -0.596 -0.521 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.122 1.866 0.423 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.382 0.885 1.335 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.352 -0.131 1.943 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.952 0.610 4.453 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.538 0.966 5.545 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -4.286 0.500 4.252 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.672 0.756 5.114 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.773 -0.797 -0.156 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.269 -1.550 -0.610 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -4.225 -1.033 -0.191 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -5.030 0.235 0.075 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.656 -2.257 0.626 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.092 -2.807 0.376 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.075 -3.304 1.836 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.060 -2.179 2.128 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.195 -0.455 -1.258 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -0.315 0.838 -1.935 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -0.755 0.512 -3.381 0.00 0.00 +0.011 C ATOM 34 C LIG 1 -0.690 1.741 -4.280 0.00 0.00 +0.076 C ATOM 35 C LIG 1 0.740 2.258 -4.391 0.00 0.00 +0.249 C ATOM 36 F LIG 1 1.356 1.661 -5.445 0.00 0.00 -0.206 F ATOM 37 F LIG 1 0.700 3.585 -4.678 0.00 0.00 -0.206 F ATOM 38 C LIG 1 1.585 2.026 -3.145 0.00 0.00 +0.076 C ATOM 39 C LIG 1 0.719 1.988 -1.890 0.00 0.00 +0.011 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9