REMARK Name = BDB033131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.322 -1.269 1.598 0.00 0.00 -0.311 N ATOM 2 C LIG 1 0.114 -1.305 1.526 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.026 -0.873 0.042 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.933 0.239 -0.406 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.865 -0.248 -1.518 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.405 -1.581 -1.289 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.344 -2.597 -1.155 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.070 -2.032 -0.960 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.420 -0.363 0.489 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.396 -0.855 2.828 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.046 -1.193 2.808 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -1.391 -1.510 3.948 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -2.087 -1.443 5.093 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -3.372 -1.093 5.220 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.003 -0.796 4.068 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.083 -0.541 1.686 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.381 -0.948 1.148 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.078 -1.425 1.333 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.792 -2.771 1.078 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.817 -3.635 0.686 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.115 -3.149 0.545 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.092 -3.986 0.174 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.413 -1.813 0.775 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.828 1.363 0.370 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.701 0.457 1.434 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.859 0.748 2.617 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.102 2.769 0.743 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.844 3.486 1.248 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.787 3.594 -0.348 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -5.038 1.387 -1.379 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.468 1.022 -1.017 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 3.412 -1.709 -0.217 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 4.728 -0.884 -0.293 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.267 -0.920 -1.621 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.831 0.307 -2.088 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.753 0.963 -1.049 0.00 0.00 +0.102 C ATOM 37 C LIG 1 6.007 1.204 0.272 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.638 0.521 0.307 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.901 0.064 -0.820 0.00 0.00 -0.189 NA ATOM 40 H LIG 1 7.702 -0.906 -0.565 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 9.355 0.663 -0.261 0.00 0.00 +0.029 S ATOM 42 O LIG 1 10.036 -0.463 0.339 0.00 0.00 -0.158 OA ATOM 43 O LIG 1 9.091 1.879 0.475 0.00 0.00 -0.158 OA BRANCH 41 44 ATOM 44 C LIG 1 10.180 1.071 -1.794 0.00 0.00 +0.181 C ATOM 45 C LIG 1 11.572 1.615 -1.544 0.00 0.00 +0.029 C ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11