REMARK Name = BDB010824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.197 2.634 0.503 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.358 1.526 -0.321 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.418 0.785 0.170 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -1.855 1.517 1.263 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -2.907 1.195 2.030 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.515 0.085 1.600 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -3.172 -0.693 0.558 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -2.090 -0.389 -0.182 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.093 2.623 1.472 0.00 0.00 -0.212 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.697 -0.333 2.387 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.086 0.416 3.433 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.657 1.264 3.766 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.161 -0.181 3.961 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.794 0.207 4.929 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.435 -1.310 3.228 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.442 -1.373 2.197 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 18 ATOM 17 C LIG 1 0.233 5.103 0.525 0.00 0.00 +0.022 C ATOM 18 C LIG 1 0.849 3.714 0.324 0.00 0.00 +0.101 C BRANCH 18 19 ATOM 19 C LIG 1 2.027 3.503 1.244 0.00 0.00 +0.058 A ATOM 20 N LIG 1 3.306 3.526 0.697 0.00 0.00 -0.252 NA ATOM 21 C LIG 1 4.197 3.333 1.644 0.00 0.00 +0.156 A ATOM 22 S LIG 1 3.583 3.104 3.226 0.00 0.00 -0.084 S ATOM 23 C LIG 1 1.995 3.289 2.613 0.00 0.00 +0.070 A ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 8 24 ATOM 24 N LIG 1 -1.701 -1.209 -1.221 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -0.701 -1.237 -1.352 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.352 -2.482 -1.553 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -3.867 -2.372 -1.724 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -1.985 -3.675 -0.664 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -0.479 -4.024 -0.482 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -0.873 -4.645 0.876 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -2.061 -3.659 0.892 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.369 1.289 -1.559 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 1.805 0.764 -1.378 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.549 0.783 -2.728 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.615 -0.308 -2.867 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.326 -0.645 -1.553 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.249 0.495 -1.111 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.326 -1.025 -0.444 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.878 -0.626 -0.743 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8