REMARK Name = BDB055385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.159 -0.273 0.157 0.00 0.00 +0.097 A ATOM 2 C LIG 1 1.098 0.158 0.948 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.140 0.094 0.259 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.025 -0.379 -1.011 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -0.978 -0.557 -1.923 0.00 0.00 -0.316 N ATOM 6 H LIG 1 -0.786 -0.912 -2.849 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 -2.268 -0.244 -1.558 0.00 0.00 +0.264 A ATOM 8 C LIG 1 -2.511 0.278 -0.172 0.00 0.00 +0.124 A ATOM 9 O LIG 1 -3.212 -0.384 -2.336 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -1.466 0.425 0.671 0.00 0.00 +0.032 A ATOM 11 S LIG 1 1.607 -0.751 -1.414 0.00 0.00 -0.064 S ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 4.428 -0.856 -0.412 0.00 0.00 -0.325 N ATOM 13 H LIG 1 5.405 -0.921 -0.166 0.00 0.00 +0.145 HD ATOM 14 H LIG 1 4.109 -1.211 -1.302 0.00 0.00 +0.145 HD ATOM 15 C LIG 1 3.568 -0.334 0.516 0.00 0.00 +0.250 C ATOM 16 O LIG 1 4.028 0.052 1.590 0.00 0.00 -0.270 OA ENDBRANCH 1 15 BRANCH 2 17 ATOM 17 N LIG 1 1.236 0.581 2.223 0.00 0.00 -0.356 N ATOM 18 H LIG 1 2.169 0.703 2.626 0.00 0.00 +0.142 HD ATOM 19 H LIG 1 0.507 1.063 2.738 0.00 0.00 +0.142 HD ENDBRANCH 2 17 BRANCH 8 20 ATOM 20 C LIG 1 -3.860 0.642 0.317 0.00 0.00 +0.342 C ATOM 21 O LIG 1 -4.068 1.073 1.442 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.859 0.465 -0.574 0.00 0.00 -0.477 OA ATOM 23 H LIG 1 -4.573 0.113 -1.452 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 8 20 TORSDOF 4