REMARK Name = BDB019421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.552 -0.956 -1.833 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.936 -1.123 -1.382 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.324 -0.617 -0.155 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.499 -0.048 0.567 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.623 -2.145 -2.165 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.500 -2.912 -2.865 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.430 -1.855 -3.078 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.724 1.212 -1.672 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.747 2.163 -2.019 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.286 0.501 -2.256 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.933 1.043 -3.158 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.209 1.056 -0.312 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.326 2.306 0.193 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.350 2.661 1.131 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.017 2.276 0.953 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.633 1.533 -0.171 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.613 1.176 -1.108 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.944 1.563 -0.931 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.876 0.379 0.602 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.846 1.863 0.550 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.728 2.669 0.390 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.201 4.322 0.440 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.826 3.840 0.665 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.045 2.546 0.697 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -1.002 -3.938 -2.005 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.281 -4.392 -2.479 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.813 -0.762 0.267 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -3.852 -1.183 1.679 0.00 0.00 -0.290 N ATOM 29 C LIG 1 -3.677 -0.319 2.761 0.00 0.00 +0.216 C ATOM 30 O LIG 1 -3.738 0.899 2.762 0.00 0.00 -0.276 OA ATOM 31 C LIG 1 -3.357 -1.157 3.979 0.00 0.00 +0.097 C ATOM 32 C LIG 1 -3.708 -2.567 3.537 0.00 0.00 +0.028 C ATOM 33 C LIG 1 -3.467 -2.527 2.043 0.00 0.00 +0.109 C ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -4.632 0.513 -0.067 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -6.084 0.387 0.411 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -4.646 0.807 -1.575 0.00 0.00 +0.009 C ENDBRANCH 27 34 ENDBRANCH 3 27 TORSDOF 8