REMARK Name = BDB033236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.638 -0.324 -2.177 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.494 0.433 -2.411 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.544 1.594 -3.106 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -4.742 1.981 -3.569 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.894 1.315 -3.430 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -5.804 0.165 -2.736 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.225 -0.022 -1.959 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.078 0.040 -2.849 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.195 0.236 -1.598 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.317 -1.061 -0.949 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.779 -1.279 -1.333 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.646 -0.224 -0.788 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.001 1.098 -0.744 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.918 1.271 -1.808 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.503 0.782 -0.982 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.959 -0.230 -1.460 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.093 0.507 -0.696 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.292 -0.065 0.609 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.376 -0.992 0.680 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.705 -0.238 0.484 0.00 0.00 +0.102 C ATOM 21 C LIG 1 7.601 0.786 -0.662 0.00 0.00 +0.025 C ATOM 22 C LIG 1 6.383 0.520 -1.538 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.035 0.526 1.716 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.201 0.923 2.161 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.015 -0.221 2.864 0.00 0.00 +0.033 S ATOM 26 O LIG 1 9.021 0.656 4.012 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 8.593 -1.600 2.964 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.688 -0.264 2.154 0.00 0.00 +0.148 C ATOM 29 C LIG 1 11.755 0.455 2.936 0.00 0.00 +0.029 C ATOM 30 C LIG 1 11.192 1.078 1.687 0.00 0.00 +0.029 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.734 -1.535 -1.545 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.286 -0.993 0.808 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.056 -1.726 -0.366 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -3.164 -2.806 -0.344 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -2.449 -3.100 0.817 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -2.631 -2.317 1.951 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -1.931 -2.591 3.059 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -3.532 -1.261 1.958 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.592 -0.014 0.902 0.00 0.00 -0.291 N ATOM 40 C LIG 1 -5.198 0.157 0.855 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -4.642 1.255 0.859 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -7.494 1.196 0.799 0.00 0.00 +0.088 C ATOM 43 C LIG 1 -7.154 2.317 -0.207 0.00 0.00 +0.098 C ATOM 44 C LIG 1 -7.688 3.313 0.852 0.00 0.00 +0.252 C ATOM 45 F LIG 1 -9.003 3.620 0.734 0.00 0.00 -0.206 F ATOM 46 F LIG 1 -7.023 4.484 0.964 0.00 0.00 -0.206 F ATOM 47 C LIG 1 -7.364 2.244 1.924 0.00 0.00 +0.098 C ENDBRANCH 39 42 BRANCH 39 49 ATOM 48 C LIG 1 -6.954 -1.615 2.811 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -7.293 -1.250 1.365 0.00 0.00 +0.070 C ATOM 50 C LIG 1 -7.178 -2.448 0.428 0.00 0.00 +0.028 C ENDBRANCH 39 49 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11