REMARK Name = BDB037768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.717 1.632 -1.482 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.364 0.812 -1.119 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.227 -0.440 -0.548 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.537 -0.928 -0.311 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.442 -0.043 -0.755 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.092 -1.066 -0.263 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.168 -0.425 -1.156 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.727 1.028 -1.180 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.015 1.108 -1.290 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.024 1.825 -1.313 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.907 -2.228 0.287 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.094 -2.329 1.001 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.059 -1.265 1.314 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.136 -1.984 2.145 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -5.049 -3.429 1.675 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -3.557 -3.620 1.471 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -1.170 -3.208 0.161 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -3.501 -0.138 2.090 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -3.088 0.757 2.705 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 1.306 -0.943 1.243 0.00 0.00 -0.037 A ATOM 21 C LIG 1 1.404 -2.125 2.004 0.00 0.00 +0.007 A ATOM 22 C LIG 1 1.609 -2.077 3.384 0.00 0.00 +0.038 A ATOM 23 C LIG 1 1.721 -0.847 4.015 0.00 0.00 +0.123 A ATOM 24 F LIG 1 1.918 -0.800 5.339 0.00 0.00 -0.205 F ATOM 25 C LIG 1 1.631 0.334 3.292 0.00 0.00 +0.038 A ATOM 26 C LIG 1 1.427 0.289 1.911 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 -2.494 2.156 -1.695 0.00 0.00 +0.114 C ATOM 28 C LIG 1 -2.802 1.977 -3.189 0.00 0.00 +0.055 C ATOM 29 C LIG 1 -4.035 2.768 -3.606 0.00 0.00 +0.162 C ATOM 30 O LIG 1 -4.131 3.951 -2.821 0.00 0.00 -0.380 OA ATOM 31 C LIG 1 -4.475 3.680 -1.461 0.00 0.00 +0.162 C ATOM 32 C LIG 1 -3.789 2.429 -0.916 0.00 0.00 +0.055 C ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 3.538 -0.734 -0.751 0.00 0.00 -0.297 N ATOM 34 H LIG 1 4.149 0.036 -0.481 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 4.080 -1.999 -0.805 0.00 0.00 +0.270 C ATOM 36 O LIG 1 3.418 -2.959 -1.195 0.00 0.00 -0.268 OA BRANCH 35 37 ATOM 37 C LIG 1 5.470 -2.058 -0.361 0.00 0.00 +0.163 A ATOM 38 S LIG 1 6.323 -3.540 -0.310 0.00 0.00 -0.071 S ATOM 39 C LIG 1 7.704 -2.715 0.279 0.00 0.00 +0.079 A ATOM 40 C LIG 1 7.447 -1.359 0.408 0.00 0.00 +0.152 A ATOM 41 N LIG 1 6.149 -0.992 0.028 0.00 0.00 -0.230 NA BRANCH 40 42 ATOM 42 C LIG 1 8.428 -0.329 0.892 0.00 0.00 +0.435 C ATOM 43 F LIG 1 9.472 -0.897 1.556 0.00 0.00 -0.164 F ATOM 44 F LIG 1 7.867 0.565 1.746 0.00 0.00 -0.164 F ATOM 45 F LIG 1 8.965 0.381 -0.135 0.00 0.00 -0.164 F ENDBRANCH 40 42 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 47 ATOM 46 C LIG 1 0.561 3.944 -0.607 0.00 0.00 +0.025 C ATOM 47 C LIG 1 0.655 3.047 -1.834 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8