REMARK Name = BDB055953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.782 -0.470 0.344 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.589 -1.012 0.794 0.00 0.00 -0.226 N ATOM 3 C LIG 1 0.140 -0.277 1.693 0.00 0.00 +0.311 C ATOM 4 N LIG 1 1.311 0.286 1.217 0.00 0.00 -0.283 N ATOM 5 C LIG 1 2.150 1.024 2.162 0.00 0.00 +0.124 C ATOM 6 C LIG 1 3.496 1.479 1.562 0.00 0.00 +0.103 C ATOM 7 N LIG 1 4.170 0.367 0.880 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 3.326 -0.302 -0.126 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.850 0.148 -0.134 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -0.199 -0.171 2.873 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -0.764 -2.483 0.858 0.00 0.00 +0.099 C ATOM 12 C LIG 1 -2.384 -2.608 0.731 0.00 0.00 +0.114 C ATOM 13 N LIG 1 -2.759 -1.283 0.096 0.00 0.00 -0.254 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -0.067 -3.096 -0.423 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.796 -4.210 -0.369 0.00 0.00 +0.007 A ATOM 16 C LIG 1 1.398 -4.736 -1.520 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.128 -4.179 -2.762 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 1.867 -4.823 -4.174 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 0.260 -3.101 -2.863 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.331 -2.572 -1.710 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -2.934 -3.768 -0.127 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -2.512 -5.097 0.060 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -3.010 -6.135 -0.735 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.950 -5.862 -1.722 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -4.561 -7.140 -2.700 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -4.402 -4.563 -1.917 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -3.903 -3.529 -1.120 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -2.642 1.784 0.960 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -1.895 0.976 0.101 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -1.280 1.522 -1.025 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -1.371 2.895 -1.265 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -2.068 3.750 -0.388 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -2.699 3.165 0.728 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -2.117 5.264 -0.666 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -2.877 6.076 0.408 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -2.822 5.519 -2.015 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -0.680 5.827 -0.727 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -3.224 1.202 2.054 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -5.510 0.909 1.218 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -4.601 1.524 2.271 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 11 41 ATOM 41 C LIG 1 -0.217 -3.113 2.188 0.00 0.00 +0.030 C ATOM 42 C LIG 1 1.274 -2.943 2.510 0.00 0.00 +0.006 C ENDBRANCH 11 41 BRANCH 12 43 ATOM 43 C LIG 1 -3.183 -2.553 2.089 0.00 0.00 +0.034 C ATOM 44 C LIG 1 -3.368 -3.836 2.890 0.00 0.00 +0.006 C ENDBRANCH 12 43 BRANCH 7 45 ATOM 45 C LIG 1 5.543 0.629 0.460 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 5.721 1.759 -0.560 0.00 0.00 +0.038 C BRANCH 46 47 ATOM 47 C LIG 1 7.191 1.913 -0.929 0.00 0.00 +0.167 C BRANCH 47 48 ATOM 48 S LIG 1 7.488 3.219 -2.108 0.00 0.00 -0.034 S ATOM 49 O LIG 1 6.757 4.398 -1.684 0.00 0.00 -0.175 OA ATOM 50 O LIG 1 8.921 3.277 -2.328 0.00 0.00 -0.175 OA ATOM 51 C LIG 1 6.749 2.627 -3.613 0.00 0.00 +0.194 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 7 45 TORSDOF 12