REMARK Name = BDB054207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.891 -0.000 -2.534 0.00 0.00 -0.338 N ATOM 2 C LIG 1 1.774 0.513 -1.907 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.152 1.368 -2.819 0.00 0.00 -0.000 A ATOM 4 C LIG 1 -0.015 2.048 -2.426 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -0.508 1.874 -1.126 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.138 1.038 -0.211 0.00 0.00 +0.035 A ATOM 7 C LIG 1 1.910 1.327 -4.020 0.00 0.00 +0.027 A ATOM 8 C LIG 1 1.259 0.308 -0.615 0.00 0.00 +0.049 A ATOM 9 C LIG 1 2.971 0.476 -3.818 0.00 0.00 +0.087 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -0.429 0.933 1.079 0.00 0.00 -0.297 N ATOM 11 H LIG 1 -1.320 1.399 1.180 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 0.135 0.561 2.276 0.00 0.00 +0.135 C ATOM 13 S LIG 1 1.754 0.451 2.677 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 -0.764 0.272 3.271 0.00 0.00 -0.326 N ATOM 15 H LIG 1 -0.326 -0.030 4.136 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 -2.193 0.009 3.135 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 -2.477 -1.361 2.513 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 -3.902 -1.490 2.084 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -4.426 -1.197 0.783 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -5.801 -1.430 0.825 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -6.636 -1.234 -0.281 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -6.047 -0.788 -1.468 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.676 -0.552 -1.544 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -6.100 -1.862 2.096 0.00 0.00 -0.360 N ATOM 25 H LIG 1 -7.026 -2.113 2.411 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 -3.856 -0.752 -0.428 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -4.966 -1.899 2.863 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 1 28 ATOM 28 C LIG 1 3.872 -0.885 -1.928 0.00 0.00 +0.217 C BRANCH 28 31 ATOM 29 N LIG 1 4.842 0.372 -0.051 0.00 0.00 -0.303 N ATOM 30 H LIG 1 3.896 0.377 0.317 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 5.022 -0.101 -1.329 0.00 0.00 +0.233 C ATOM 32 O LIG 1 6.096 0.063 -1.910 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 5.726 1.381 0.534 0.00 0.00 +0.224 C BRANCH 33 35 ATOM 34 O LIG 1 7.703 1.382 1.938 0.00 0.00 -0.249 OA ATOM 35 C LIG 1 7.125 0.926 0.960 0.00 0.00 +0.322 C BRANCH 35 36 ATOM 36 O LIG 1 7.737 0.071 0.112 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 7.238 -0.036 -0.733 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 11