REMARK Name = BDB008961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.423 1.532 -0.583 0.00 0.00 +0.069 A ATOM 2 C LIG 1 -1.404 0.535 -0.049 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -1.099 -0.263 1.188 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.065 -1.431 1.416 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -3.505 -1.019 1.140 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -3.666 -0.522 -0.298 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.557 0.399 -0.726 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -2.793 1.189 -1.960 0.00 0.00 +0.268 A ATOM 9 O LIG 1 -3.826 1.076 -2.613 0.00 0.00 -0.266 OA ATOM 10 N LIG 1 -1.791 2.047 -2.323 0.00 0.00 -0.243 N ATOM 11 H LIG 1 -1.935 2.599 -3.162 0.00 0.00 +0.192 HD ATOM 12 N LIG 1 -0.622 2.237 -1.658 0.00 0.00 -0.175 NA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 0.891 1.769 0.156 0.00 0.00 +0.092 C BRANCH 13 16 ATOM 14 C LIG 1 3.721 -0.753 0.650 0.00 0.00 +0.025 A ATOM 15 C LIG 1 2.701 0.170 0.901 0.00 0.00 +0.026 A ATOM 16 C LIG 1 1.959 0.743 -0.146 0.00 0.00 -0.040 A ATOM 17 C LIG 1 2.256 0.370 -1.463 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.229 -0.595 -1.718 0.00 0.00 +0.002 A ATOM 19 C LIG 1 3.938 -1.170 -0.663 0.00 0.00 +0.023 A BRANCH 14 20 ATOM 20 N LIG 1 4.356 -1.407 1.713 0.00 0.00 -0.358 N ATOM 21 H LIG 1 5.255 -1.807 1.464 0.00 0.00 +0.142 HD ATOM 22 H LIG 1 4.407 -0.853 2.562 0.00 0.00 +0.142 HD ENDBRANCH 14 20 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 3