REMARK Name = BDB030074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.623 -1.917 -0.019 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 2.261 -2.552 -0.513 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.772 -1.018 2.054 0.00 0.00 +0.262 C ATOM 4 N LIG 1 1.813 -1.809 1.466 0.00 0.00 -0.228 N ATOM 5 H LIG 1 1.105 -2.256 2.054 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.915 -0.955 3.271 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.009 0.148 0.534 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.082 -0.526 1.340 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.709 -0.282 1.191 0.00 0.00 +0.075 A ATOM 10 C LIG 1 3.254 0.660 0.272 0.00 0.00 +0.154 A ATOM 11 F LIG 1 1.944 0.937 0.174 0.00 0.00 -0.203 F ATOM 12 C LIG 1 4.168 1.332 -0.531 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 3.623 2.484 -1.693 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 5.536 1.077 -0.408 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 10.512 -1.379 1.973 0.00 0.00 +0.150 C ATOM 16 N LIG 1 9.416 -0.761 1.272 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.091 -0.841 1.597 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.440 -0.089 0.640 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.352 0.442 -0.245 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 9.528 0.018 0.158 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.020 -2.239 -0.530 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.161 -3.135 -1.656 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.727 -2.605 0.655 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.463 -0.610 -1.094 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.892 -0.550 -1.653 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -2.313 0.920 -1.829 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -3.740 1.092 -2.385 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -4.289 -0.175 -3.052 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -3.199 -0.869 -3.855 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -2.033 -1.327 -2.976 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -4.662 1.648 -1.409 0.00 0.00 -0.278 N ATOM 32 H LIG 1 -5.053 2.567 -1.556 0.00 0.00 +0.152 HD ATOM 33 C LIG 1 -5.040 1.048 -0.248 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -4.676 -0.051 0.134 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.887 1.877 0.403 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -6.495 1.477 1.657 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -7.354 2.681 2.076 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -5.444 1.225 2.744 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -7.413 0.265 1.462 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9