REMARK Name = BDB055023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.029 1.748 0.722 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.029 2.530 -0.438 0.00 0.00 +0.024 A ATOM 3 C LIG 1 1.140 2.888 -1.117 0.00 0.00 +0.017 A ATOM 4 C LIG 1 2.384 2.464 -0.646 0.00 0.00 +0.016 A ATOM 5 C LIG 1 2.445 1.690 0.515 0.00 0.00 +0.017 A ATOM 6 C LIG 1 1.274 1.333 1.194 0.00 0.00 +0.024 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -1.413 0.654 2.465 0.00 0.00 +0.231 C ATOM 8 N LIG 1 -1.189 1.435 1.344 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -2.047 1.762 0.906 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -0.565 0.090 3.150 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -2.902 0.604 2.844 0.00 0.00 +0.180 C BRANCH 11 14 ATOM 12 C LIG 1 -5.985 0.535 0.797 0.00 0.00 +0.134 C ATOM 13 C LIG 1 -5.175 0.932 2.041 0.00 0.00 +0.116 C ATOM 14 N LIG 1 -3.769 0.734 1.649 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 -3.807 -0.510 0.865 0.00 0.00 +0.087 C ATOM 16 C LIG 1 -5.011 -0.298 -0.040 0.00 0.00 +0.048 C BRANCH 12 17 ATOM 17 O LIG 1 -7.120 -0.231 1.197 0.00 0.00 -0.373 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.112 -0.339 0.172 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 -9.248 -1.250 0.647 0.00 0.00 +0.187 C BRANCH 19 21 ATOM 20 C LIG 1 -8.563 -3.327 -0.311 0.00 0.00 +0.194 C ATOM 21 O LIG 1 -8.842 -2.603 0.876 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 4 22 ATOM 22 S LIG 1 3.866 2.937 -1.510 0.00 0.00 -0.048 S BRANCH 22 23 ATOM 23 C LIG 1 4.320 1.371 -2.177 0.00 0.00 +0.214 A ATOM 24 N LIG 1 3.698 0.976 -3.241 0.00 0.00 -0.139 NA ATOM 25 N LIG 1 4.103 -0.219 -3.679 0.00 0.00 -0.234 N ATOM 26 C LIG 1 5.075 -0.974 -3.094 0.00 0.00 +0.105 A ATOM 27 C LIG 1 5.218 -2.137 -3.826 0.00 0.00 +0.033 A ATOM 28 C LIG 1 4.289 -2.073 -4.895 0.00 0.00 +0.022 A ATOM 29 C LIG 1 5.720 -0.456 -1.916 0.00 0.00 +0.153 A ATOM 30 C LIG 1 3.614 -0.877 -4.775 0.00 0.00 +0.113 A ATOM 31 N LIG 1 5.312 0.706 -1.505 0.00 0.00 -0.203 NA BRANCH 29 32 ATOM 32 N LIG 1 6.709 -1.188 -1.298 0.00 0.00 -0.281 N ATOM 33 H LIG 1 6.967 -2.069 -1.719 0.00 0.00 +0.155 HD BRANCH 32 34 ATOM 34 C LIG 1 7.430 -0.841 -0.215 0.00 0.00 +0.146 A ATOM 35 N LIG 1 8.412 -1.633 0.232 0.00 0.00 -0.158 NA ATOM 36 N LIG 1 8.906 -0.993 1.301 0.00 0.00 -0.280 N ATOM 37 H LIG 1 9.677 -1.423 1.804 0.00 0.00 +0.189 HD ATOM 38 C LIG 1 8.275 0.184 1.575 0.00 0.00 +0.035 A ATOM 39 C LIG 1 8.652 1.056 2.708 0.00 0.00 +0.065 C ATOM 40 C LIG 1 7.309 0.309 0.600 0.00 0.00 +0.068 A ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11