REMARK Name = BDB013519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.888 0.668 -1.307 0.00 0.00 +0.030 C ATOM 2 C LIG 1 0.975 -0.368 -0.667 0.00 0.00 -0.043 A ATOM 3 C LIG 1 0.509 -1.455 -1.409 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.468 -2.302 -0.881 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.071 -2.030 0.357 0.00 0.00 -0.046 A ATOM 6 C LIG 1 -0.637 -0.913 1.093 0.00 0.00 -0.028 A ATOM 7 C LIG 1 -1.378 -0.364 2.298 0.00 0.00 +0.145 C ATOM 8 N LIG 1 -2.269 0.791 2.014 0.00 0.00 -0.165 NA ATOM 9 S LIG 1 -3.929 0.580 1.818 0.00 0.00 +0.065 S ATOM 10 C LIG 1 -4.140 0.266 0.088 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -3.703 1.187 -0.865 0.00 0.00 +0.151 A ATOM 12 O LIG 1 -3.031 2.340 -0.562 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 -1.693 2.047 -0.114 0.00 0.00 +0.382 C ATOM 14 O LIG 1 -0.797 3.044 -0.648 0.00 0.00 -0.423 OA ATOM 15 C LIG 1 0.519 2.735 -0.513 0.00 0.00 +0.311 C ATOM 16 O LIG 1 1.178 3.127 0.440 0.00 0.00 -0.251 OA ATOM 17 C LIG 1 -3.977 0.970 -2.218 0.00 0.00 +0.048 A ATOM 18 C LIG 1 -4.655 -0.181 -2.621 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -5.081 -1.108 -1.671 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -4.836 -0.881 -0.316 0.00 0.00 +0.032 A ATOM 21 O LIG 1 -4.583 1.841 2.095 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 -4.308 -0.618 2.538 0.00 0.00 -0.153 OA ATOM 23 C LIG 1 -1.673 2.031 1.439 0.00 0.00 +0.199 C ATOM 24 C LIG 1 -2.109 -2.986 0.876 0.00 0.00 +0.044 C ATOM 25 C LIG 1 0.471 -0.181 0.624 0.00 0.00 +0.009 A ATOM 26 C LIG 1 1.085 1.944 -1.679 0.00 0.00 +0.129 C ENDROOT BRANCH 1 27 ATOM 27 C LIG 1 3.172 0.961 -0.506 0.00 0.00 +0.018 C BRANCH 27 28 ATOM 28 C LIG 1 4.071 -0.273 -0.370 0.00 0.00 +0.096 C BRANCH 28 32 ATOM 29 C LIG 1 7.480 -0.966 1.101 0.00 0.00 +0.128 C ATOM 30 N LIG 1 6.152 -1.074 0.552 0.00 0.00 -0.318 N ATOM 31 H LIG 1 5.864 -1.959 0.156 0.00 0.00 +0.148 HD ATOM 32 C LIG 1 5.396 0.050 0.295 0.00 0.00 +0.213 C ATOM 33 O LIG 1 5.764 1.188 0.562 0.00 0.00 -0.276 OA ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 3