REMARK Name = BDB033284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.733 2.057 0.878 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.325 2.045 1.159 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.237 0.759 0.301 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.164 1.031 -1.160 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.770 -0.231 -1.771 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.013 -0.659 -1.093 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.973 -0.411 0.360 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.552 -0.399 0.922 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.760 0.656 0.567 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.025 2.458 1.647 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.675 2.787 1.631 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.217 3.856 2.324 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.108 4.551 3.049 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.417 4.288 3.157 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.844 3.225 2.453 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.537 1.388 0.974 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.784 0.489 -0.827 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.184 1.608 -0.225 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.272 2.849 -0.871 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.954 2.960 -2.087 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.532 1.834 -2.667 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.176 1.951 -3.835 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.447 0.593 -2.055 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -6.769 -3.818 -0.319 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -6.597 -2.838 0.848 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.737 -1.443 0.389 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -5.637 -0.851 -0.232 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -4.544 -1.400 -0.359 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -8.027 -0.778 0.675 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -7.938 0.106 1.922 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -9.162 -1.811 0.807 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -8.936 -2.848 1.764 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -7.560 -3.161 2.003 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.207 -0.072 -1.734 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.534 -0.865 -1.583 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.498 -0.325 -2.515 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.385 0.629 -1.923 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.338 -0.090 -0.952 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.598 -1.179 -0.161 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.092 -0.935 -0.152 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 8.426 -0.768 -1.710 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 8.085 -1.165 -2.589 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.826 0.103 -1.978 0.00 0.00 +0.095 S ATOM 44 O LIG 1 9.468 1.448 -2.354 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 10.697 -0.710 -2.788 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 10.443 0.171 -0.413 0.00 0.00 -0.177 NA ATOM 47 H LIG 1 11.181 0.877 -0.391 0.00 0.00 +0.149 HD BRANCH 46 48 ATOM 48 C LIG 1 10.861 -1.116 0.163 0.00 0.00 +0.078 C ATOM 49 C LIG 1 12.310 -1.488 0.269 0.00 0.00 +0.022 C ATOM 50 C LIG 1 11.530 -1.156 1.507 0.00 0.00 +0.022 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 10