REMARK Name = BDB022114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.513 -0.452 0.855 0.00 0.00 +0.078 A ATOM 2 C LIG 1 1.309 0.574 0.350 0.00 0.00 +0.063 A ATOM 3 N LIG 1 2.615 0.056 0.306 0.00 0.00 -0.201 N ATOM 4 N LIG 1 2.619 -1.281 0.612 0.00 0.00 -0.171 NA ATOM 5 C LIG 1 1.379 -1.547 1.001 0.00 0.00 +0.148 A ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 3.869 0.721 0.009 0.00 0.00 +0.252 A ATOM 7 N LIG 1 4.986 -0.039 -0.024 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 6.164 0.568 -0.275 0.00 0.00 +0.083 A ATOM 9 C LIG 1 6.253 1.927 -0.492 0.00 0.00 +0.049 A ATOM 10 C LIG 1 5.071 2.624 -0.439 0.00 0.00 +0.117 A ATOM 11 N LIG 1 3.879 2.054 -0.194 0.00 0.00 -0.219 NA BRANCH 8 12 ATOM 12 C LIG 1 7.314 -0.355 -0.287 0.00 0.00 +0.038 A ATOM 13 S LIG 1 8.910 0.174 -0.654 0.00 0.00 -0.095 S ATOM 14 C LIG 1 9.564 -1.392 -0.462 0.00 0.00 +0.046 A ATOM 15 C LIG 1 8.601 -2.314 -0.127 0.00 0.00 +0.008 A ATOM 16 C LIG 1 7.311 -1.718 -0.028 0.00 0.00 +0.017 A ENDBRANCH 8 12 ENDBRANCH 3 6 BRANCH 1 18 ATOM 17 N LIG 1 -1.743 -1.317 0.566 0.00 0.00 -0.299 N ATOM 18 C LIG 1 -0.896 -0.407 1.201 0.00 0.00 +0.250 C ATOM 19 O LIG 1 -1.304 0.397 2.034 0.00 0.00 -0.270 OA ATOM 20 C LIG 1 -1.397 -2.090 -0.620 0.00 0.00 +0.132 C BRANCH 17 21 ATOM 21 C LIG 1 -3.141 -1.376 1.002 0.00 0.00 +0.123 C BRANCH 21 22 ATOM 22 C LIG 1 -4.016 -0.293 0.333 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 -5.437 -0.382 0.691 0.00 0.00 -0.301 NA BRANCH 23 25 ATOM 24 C LIG 1 -5.883 -2.104 -1.147 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -6.141 -1.595 0.269 0.00 0.00 +0.081 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -6.172 0.865 0.459 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -6.361 1.292 -0.991 0.00 0.00 +0.020 C ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 2 28 ATOM 28 C LIG 1 0.940 1.978 -0.073 0.00 0.00 +0.033 C ATOM 29 C LIG 1 -0.398 2.044 -0.820 0.00 0.00 +0.014 C ATOM 30 C LIG 1 0.936 2.931 1.122 0.00 0.00 +0.014 C ENDBRANCH 2 28 TORSDOF 9