REMARK Name = BDB030091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.034 -0.280 0.012 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.138 0.496 0.688 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.407 0.302 -0.360 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.322 -0.431 -0.806 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.454 -1.351 -1.237 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 3.275 1.219 0.450 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 7.154 0.405 -0.882 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.857 0.687 -0.428 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.752 -0.056 -0.882 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.956 -1.088 -1.796 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.917 -1.815 -2.240 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.239 -1.376 -2.257 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 6.492 -2.648 -3.390 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.332 -0.636 -1.805 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 10.188 3.564 1.458 0.00 0.00 +0.150 C ATOM 16 N LIG 1 9.648 2.542 0.599 0.00 0.00 -0.339 N ATOM 17 C LIG 1 8.338 2.155 0.523 0.00 0.00 +0.115 A ATOM 18 C LIG 1 8.314 1.157 -0.429 0.00 0.00 +0.089 A ATOM 19 N LIG 1 9.582 0.941 -0.921 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 10.359 1.788 -0.285 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.597 -1.699 0.858 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.017 -1.504 2.228 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.072 -2.823 0.079 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.194 -1.606 0.789 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.773 -1.700 -0.634 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.123 -0.964 -0.722 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.250 -1.698 0.018 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -4.401 -3.127 -0.510 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -3.086 -3.897 -0.435 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -1.945 -3.149 -1.124 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -5.501 -0.977 -0.106 0.00 0.00 -0.278 N ATOM 32 H LIG 1 -6.092 -1.107 -0.915 0.00 0.00 +0.152 HD ATOM 33 C LIG 1 -5.787 0.125 0.644 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -5.097 0.544 1.560 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.937 0.670 0.189 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.481 1.867 0.802 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -7.848 1.624 2.271 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.769 2.156 0.017 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -6.530 3.058 0.638 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