REMARK Name = BDB053660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 2.625 -0.937 -3.312 0.00 0.00 -0.048 S ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 4.273 -1.493 0.169 0.00 0.00 +0.153 A ATOM 3 C LIG 1 4.018 -2.896 0.361 0.00 0.00 +0.105 A ATOM 4 N LIG 1 3.347 -3.566 -0.617 0.00 0.00 -0.234 N ATOM 5 C LIG 1 3.203 -4.877 -0.251 0.00 0.00 +0.113 A ATOM 6 C LIG 1 3.796 -5.048 0.982 0.00 0.00 +0.022 A ATOM 7 N LIG 1 2.903 -3.020 -1.752 0.00 0.00 -0.139 NA ATOM 8 C LIG 1 3.169 -1.758 -1.852 0.00 0.00 +0.214 A ATOM 9 C LIG 1 4.315 -3.788 1.372 0.00 0.00 +0.033 A ATOM 10 N LIG 1 3.840 -0.981 -0.943 0.00 0.00 -0.203 NA BRANCH 2 11 ATOM 11 N LIG 1 4.941 -0.778 1.138 0.00 0.00 -0.281 N ATOM 12 H LIG 1 5.161 -1.257 1.999 0.00 0.00 +0.155 HD BRANCH 11 18 ATOM 13 C LIG 1 5.514 4.044 0.009 0.00 0.00 +0.065 C ATOM 14 C LIG 1 5.448 2.692 0.601 0.00 0.00 +0.035 A ATOM 15 N LIG 1 5.845 2.425 1.879 0.00 0.00 -0.280 N ATOM 16 H LIG 1 6.219 3.071 2.567 0.00 0.00 +0.189 HD ATOM 17 N LIG 1 5.715 1.136 2.225 0.00 0.00 -0.158 NA ATOM 18 C LIG 1 5.205 0.543 1.139 0.00 0.00 +0.146 A ATOM 19 C LIG 1 5.035 1.480 0.093 0.00 0.00 +0.068 A ENDBRANCH 11 18 ENDBRANCH 2 11 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 C LIG 1 1.070 -0.301 -2.724 0.00 0.00 +0.016 A ATOM 21 C LIG 1 -0.124 -0.895 -3.136 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -1.351 -0.395 -2.687 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -1.401 0.705 -1.823 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -0.206 1.300 -1.419 0.00 0.00 +0.024 A ATOM 25 C LIG 1 1.022 0.802 -1.868 0.00 0.00 +0.017 A BRANCH 23 26 ATOM 26 N LIG 1 -2.669 1.145 -1.419 0.00 0.00 -0.284 N ATOM 27 H LIG 1 -3.486 0.632 -1.747 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -2.995 2.166 -0.547 0.00 0.00 +0.231 C ATOM 29 O LIG 1 -2.216 2.916 0.034 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -4.516 2.335 -0.394 0.00 0.00 +0.178 C BRANCH 30 31 ATOM 31 N LIG 1 -5.259 1.131 -0.837 0.00 0.00 -0.305 NA ATOM 32 H LIG 1 -6.168 1.442 -1.188 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -5.505 0.130 0.206 0.00 0.00 +0.054 C ATOM 34 C LIG 1 -4.352 -0.275 1.124 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -5.050 -1.106 2.195 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -6.441 -0.489 2.353 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -6.611 0.500 1.198 0.00 0.00 +0.019 C ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 26 ENDBRANCH 1 20 TORSDOF 8