REMARK Name = BDB022861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.030 -0.477 -0.583 0.00 0.00 +0.216 A ATOM 2 N LIG 1 2.003 -1.335 -0.618 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 0.923 -1.053 0.143 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -0.239 -2.040 0.098 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.472 -1.419 0.614 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.240 -0.851 1.959 0.00 0.00 +0.078 C ATOM 7 C LIG 1 -0.329 0.381 1.834 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -2.439 -0.652 2.875 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.367 -1.011 -0.373 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.332 -1.527 -1.496 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 0.870 0.058 0.980 0.00 0.00 -0.005 A ATOM 12 C LIG 1 1.979 0.871 0.943 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.061 0.621 0.184 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.431 0.049 -0.084 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.772 -0.652 0.243 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.576 -1.009 -1.031 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.697 0.112 -1.978 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.534 -0.274 -3.115 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.370 0.526 -2.443 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.514 1.022 -1.278 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.627 0.104 1.261 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.110 1.398 1.026 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.886 2.060 1.982 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.199 1.435 3.185 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.745 0.142 3.430 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.971 -0.519 2.474 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 27 ATOM 27 N LIG 1 4.099 -0.803 -1.403 0.00 0.00 -0.311 N ATOM 28 H LIG 1 3.964 -1.781 -1.640 0.00 0.00 +0.149 HD BRANCH 27 32 ATOM 29 C LIG 1 8.113 0.361 -0.670 0.00 0.00 +0.118 C ATOM 30 C LIG 1 7.868 -1.120 -0.993 0.00 0.00 +0.033 C ATOM 31 C LIG 1 6.451 -1.422 -1.484 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.423 -0.431 -0.926 0.00 0.00 +0.073 C ATOM 33 C LIG 1 5.766 1.004 -1.375 0.00 0.00 +0.025 C ATOM 34 C LIG 1 7.263 1.249 -1.578 0.00 0.00 +0.033 C BRANCH 29 36 ATOM 35 C LIG 1 9.970 1.782 -0.193 0.00 0.00 +0.194 C ATOM 36 O LIG 1 9.510 0.606 -0.845 0.00 0.00 -0.380 OA ENDBRANCH 29 36 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 5