REMARK Name = BDB063859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.540 -3.095 1.548 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 -1.452 -1.988 1.057 0.00 0.00 +0.269 C ATOM 3 C LIG 1 -0.233 -1.244 0.635 0.00 0.00 +0.130 C ATOM 4 C LIG 1 0.993 -1.767 0.763 0.00 0.00 +0.041 C ATOM 5 N LIG 1 -0.601 -0.024 0.107 0.00 0.00 -0.213 NA ATOM 6 C LIG 1 -1.899 -0.006 0.194 0.00 0.00 +0.188 C ATOM 7 N LIG 1 -2.442 -1.116 0.747 0.00 0.00 -0.253 N ATOM 8 H LIG 1 -3.420 -1.307 0.870 0.00 0.00 +0.158 HD ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 2.262 -1.138 0.366 0.00 0.00 -0.022 A ATOM 10 C LIG 1 2.489 0.240 0.504 0.00 0.00 +0.025 A ATOM 11 C LIG 1 3.742 0.765 0.136 0.00 0.00 +0.039 A ATOM 12 C LIG 1 4.769 -0.046 -0.350 0.00 0.00 +0.078 A ATOM 13 N LIG 1 5.946 0.611 -0.670 0.00 0.00 -0.247 NA ATOM 14 C LIG 1 5.808 1.894 -0.431 0.00 0.00 +0.157 A ATOM 15 C LIG 1 4.537 -1.429 -0.468 0.00 0.00 +0.029 A ATOM 16 S LIG 1 4.293 2.398 0.186 0.00 0.00 -0.075 S ATOM 17 C LIG 1 3.292 -1.960 -0.104 0.00 0.00 +0.010 A ENDBRANCH 4 9 BRANCH 6 18 ATOM 18 N LIG 1 -2.667 1.034 -0.235 0.00 0.00 -0.314 N ATOM 19 H LIG 1 -2.104 1.839 -0.499 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 -3.988 1.279 0.331 0.00 0.00 +0.073 C ATOM 21 C LIG 1 -5.209 0.584 -0.204 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -5.011 2.050 -0.455 0.00 0.00 +0.024 C ENDBRANCH 18 20 ENDBRANCH 6 18 TORSDOF 3