REMARK Name = BDB002848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.557 -0.082 0.256 0.00 0.00 +0.233 C ATOM 2 N LIG 1 1.151 -0.768 1.315 0.00 0.00 -0.207 N ATOM 3 H LIG 1 0.559 -1.023 2.101 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 1.150 0.559 -0.605 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 N LIG 1 2.480 -0.700 1.652 0.00 0.00 -0.187 NA ATOM 6 C LIG 1 3.361 -0.594 0.706 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 C LIG 1 4.778 -0.476 0.978 0.00 0.00 +0.032 A ATOM 8 S LIG 1 5.387 -0.471 2.577 0.00 0.00 -0.096 S ATOM 9 C LIG 1 7.000 -0.310 2.034 0.00 0.00 +0.046 A ATOM 10 C LIG 1 7.080 -0.259 0.661 0.00 0.00 +0.008 A ATOM 11 C LIG 1 5.795 -0.354 0.050 0.00 0.00 +0.017 A ENDBRANCH 6 7 ENDBRANCH 2 5 BRANCH 1 12 ATOM 12 C LIG 1 -0.951 -0.223 0.284 0.00 0.00 +0.102 C BRANCH 12 13 ATOM 13 C LIG 1 -1.609 0.505 -0.884 0.00 0.00 +0.048 C BRANCH 13 16 ATOM 14 C LIG 1 -3.433 -1.804 -2.270 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -3.889 -0.645 -1.462 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -3.095 0.370 -0.857 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -4.013 1.201 -0.240 0.00 0.00 +0.036 A ATOM 18 C LIG 1 -3.849 2.443 0.550 0.00 0.00 +0.065 C ATOM 19 N LIG 1 -5.241 0.663 -0.503 0.00 0.00 -0.281 N ATOM 20 H LIG 1 -6.151 1.008 -0.217 0.00 0.00 +0.189 HD ATOM 21 N LIG 1 -5.192 -0.461 -1.229 0.00 0.00 -0.179 NA ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5