REMARK Name = BDB012661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.597 -0.857 -0.505 0.00 0.00 +0.122 A ATOM 2 C LIG 1 3.199 0.417 -0.084 0.00 0.00 +0.073 A ATOM 3 C LIG 1 1.822 0.647 0.082 0.00 0.00 +0.074 A ATOM 4 C LIG 1 0.857 -0.327 -0.153 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -0.396 0.304 0.129 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -0.217 1.571 0.508 0.00 0.00 -0.155 NA ATOM 7 C LIG 1 1.275 -1.604 -0.577 0.00 0.00 +0.017 A ATOM 8 N LIG 1 1.112 1.752 0.473 0.00 0.00 -0.265 N ATOM 9 C LIG 1 1.659 3.039 0.833 0.00 0.00 +0.173 C ATOM 10 C LIG 1 2.644 -1.849 -0.746 0.00 0.00 +0.046 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 5.910 -0.293 -0.490 0.00 0.00 +0.277 C ATOM 12 O LIG 1 4.890 -1.257 -0.718 0.00 0.00 -0.495 OA ENDBRANCH 1 12 BRANCH 5 13 ATOM 13 N LIG 1 -1.573 -0.358 0.005 0.00 0.00 -0.296 N ATOM 14 H LIG 1 -1.530 -1.332 -0.299 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.912 0.040 0.220 0.00 0.00 +0.065 A ATOM 16 C LIG 1 -3.992 -0.845 0.020 0.00 0.00 +0.083 A ATOM 17 C LIG 1 -5.312 -0.421 0.242 0.00 0.00 +0.036 A ATOM 18 C LIG 1 -5.530 0.875 0.658 0.00 0.00 +0.111 A ATOM 19 N LIG 1 -4.538 1.757 0.863 0.00 0.00 -0.261 NA ATOM 20 C LIG 1 -3.268 1.323 0.641 0.00 0.00 +0.134 A BRANCH 16 21 ATOM 21 C LIG 1 -3.852 -2.258 -0.426 0.00 0.00 +0.339 C ATOM 22 O LIG 1 -4.772 -3.037 -0.604 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 -2.582 -2.657 -0.637 0.00 0.00 -0.477 OA ATOM 24 H LIG 1 -2.697 -3.593 -0.919 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 16 21 ENDBRANCH 13 15 ENDBRANCH 5 13 TORSDOF 5