REMARK Name = BDB029651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.066 -1.073 2.296 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 0.512 0.290 2.388 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.055 0.883 1.036 0.00 0.00 +0.120 C ATOM 4 N LIG 1 -0.932 0.006 0.375 0.00 0.00 -0.326 N ATOM 5 C LIG 1 -0.646 -1.448 0.495 0.00 0.00 +0.120 C ATOM 6 C LIG 1 0.792 -1.717 1.002 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.288 0.334 0.341 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -3.172 -0.312 -0.540 0.00 0.00 +0.134 A ATOM 9 N LIG 1 -4.504 -0.077 -0.657 0.00 0.00 -0.249 NA ATOM 10 C LIG 1 -5.006 0.884 0.161 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -4.239 1.600 1.065 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -2.873 1.317 1.148 0.00 0.00 +0.027 A BRANCH 10 13 ATOM 13 C LIG 1 -6.475 1.154 0.038 0.00 0.00 +0.262 C ATOM 14 N LIG 1 -7.123 0.335 -0.868 0.00 0.00 -0.308 N ATOM 15 H LIG 1 -6.492 -0.202 -1.460 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -7.024 2.038 0.683 0.00 0.00 -0.269 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.478 0.616 -1.312 0.00 0.00 +0.135 C BRANCH 17 18 ATOM 18 C LIG 1 -9.177 -0.635 -1.865 0.00 0.00 +0.128 C ATOM 19 C LIG 1 -8.541 -1.158 -3.146 0.00 0.00 +0.039 C BRANCH 18 20 ATOM 20 O LIG 1 -9.159 -1.679 -0.890 0.00 0.00 -0.391 OA ATOM 21 H LIG 1 -8.340 -1.559 -0.372 0.00 0.00 +0.210 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 2.429 -1.242 2.800 0.00 0.00 +0.121 C BRANCH 22 32 ATOM 23 C LIG 1 7.210 0.781 -1.145 0.00 0.00 +0.019 A ATOM 24 C LIG 1 6.814 -0.606 -1.558 0.00 0.00 +0.252 A ATOM 25 O LIG 1 7.350 -1.182 -2.499 0.00 0.00 -0.268 OA ATOM 26 N LIG 1 5.820 -1.214 -0.834 0.00 0.00 -0.321 N ATOM 27 H LIG 1 5.572 -2.149 -1.124 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 5.168 -0.596 0.239 0.00 0.00 +0.068 A ATOM 29 C LIG 1 5.523 0.696 0.617 0.00 0.00 +0.088 A ATOM 30 N LIG 1 4.948 1.361 1.640 0.00 0.00 -0.253 NA ATOM 31 C LIG 1 3.973 0.703 2.309 0.00 0.00 +0.116 A ATOM 32 C LIG 1 3.531 -0.586 2.004 0.00 0.00 -0.013 A ATOM 33 C LIG 1 4.162 -1.248 0.942 0.00 0.00 +0.034 A ATOM 34 C LIG 1 6.577 1.382 -0.121 0.00 0.00 +0.038 A BRANCH 23 36 ATOM 35 C LIG 1 9.681 0.958 -1.566 0.00 0.00 +0.009 C ATOM 36 C LIG 1 8.292 1.455 -1.943 0.00 0.00 +0.037 C ENDBRANCH 23 36 ENDBRANCH 22 32 ENDBRANCH 1 22 TORSDOF 8