REMARK Name = BDB033172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.323 2.539 0.325 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.045 2.914 0.867 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.635 1.427 0.734 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.110 0.896 1.964 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.832 -0.401 1.608 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.852 -0.226 0.557 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.561 0.897 -0.352 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.059 1.055 -0.588 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.164 1.168 0.718 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.759 2.789 0.258 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.490 3.324 0.460 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.326 4.635 0.751 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.435 5.380 0.877 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.696 4.952 0.740 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.829 3.646 0.438 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.946 1.466 -0.045 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.716 0.453 -1.299 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.544 1.216 -1.260 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.956 1.645 -2.455 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.572 1.347 -3.672 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.761 0.621 -3.689 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.347 0.347 -4.862 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.347 0.172 -2.513 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.152 -1.294 0.393 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -7.356 0.016 -0.049 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -8.048 0.855 0.520 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.764 -1.734 1.663 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.292 -1.747 1.592 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.264 -0.938 2.871 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -4.872 -2.275 0.397 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.241 -2.241 -0.262 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.208 -0.133 1.131 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.375 -0.157 0.112 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.591 0.012 0.867 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.758 -0.330 0.121 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.811 -1.843 -0.158 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.405 -2.453 -0.202 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.395 -1.443 -0.736 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.475 -2.082 -1.445 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 7.058 -1.782 -2.323 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.958 -2.837 -1.536 0.00 0.00 +0.059 S ATOM 42 O LIG 1 9.287 -2.913 -2.942 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 8.916 -4.014 -0.698 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 10.037 -1.644 -0.788 0.00 0.00 +0.105 A ATOM 45 C LIG 1 10.465 -1.821 0.531 0.00 0.00 +0.028 A ATOM 46 C LIG 1 11.319 -0.880 1.106 0.00 0.00 +0.002 A ATOM 47 C LIG 1 11.746 0.222 0.363 0.00 0.00 +0.000 A ATOM 48 C LIG 1 11.326 0.387 -0.957 0.00 0.00 +0.002 A ATOM 49 C LIG 1 10.472 -0.549 -1.540 0.00 0.00 +0.028 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11