REMARK Name = BDB021702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.817 1.158 0.430 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.698 0.014 0.326 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.981 0.025 0.971 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.075 0.549 1.869 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.337 -1.012 -0.313 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.111 -0.728 0.502 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -4.287 -1.005 -0.867 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -5.410 -1.713 -1.302 0.00 0.00 +0.111 A ATOM 9 C LIG 1 -6.371 -2.139 -0.383 0.00 0.00 +0.062 A ATOM 10 C LIG 1 -6.214 -1.851 0.976 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -7.152 -2.257 1.867 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.091 -1.143 1.416 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 S LIG 1 -7.035 -2.833 -2.728 0.00 0.00 +0.312 S ATOM 14 F LIG 1 -1.330 -1.740 3.197 0.00 0.00 -0.093 F ATOM 15 F LIG 1 -1.337 -1.742 3.196 0.00 0.00 -0.093 F ATOM 16 F LIG 1 -1.330 -1.763 3.182 0.00 0.00 -0.093 F ATOM 17 F LIG 1 -1.336 -1.736 3.203 0.00 0.00 -0.093 F ATOM 18 F LIG 1 -1.341 -1.761 3.184 0.00 0.00 -0.093 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 22 ATOM 19 N LIG 1 3.271 0.322 -0.099 0.00 0.00 -0.300 NA ATOM 20 C LIG 1 2.737 -0.145 1.206 0.00 0.00 +0.086 C ATOM 21 C LIG 1 1.198 -0.045 1.286 0.00 0.00 +0.038 C ATOM 22 C LIG 1 0.651 1.016 0.310 0.00 0.00 +0.080 C ATOM 23 C LIG 1 1.081 0.735 -1.151 0.00 0.00 +0.038 C ATOM 24 C LIG 1 2.395 -0.060 -1.225 0.00 0.00 +0.086 C BRANCH 19 25 ATOM 25 C LIG 1 4.707 0.016 -0.338 0.00 0.00 +0.054 C ATOM 26 C LIG 1 5.586 0.811 0.640 0.00 0.00 +0.024 C BRANCH 25 27 ATOM 27 C LIG 1 5.032 -1.503 -0.294 0.00 0.00 +0.018 C BRANCH 27 29 ATOM 28 C LIG 1 6.619 -3.339 -1.000 0.00 0.00 +0.004 C ATOM 29 C LIG 1 6.354 -1.836 -1.004 0.00 0.00 -0.002 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 1 30 ATOM 30 C LIG 1 -1.397 2.491 0.669 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -2.409 2.832 -0.397 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -3.767 2.990 -0.070 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -4.704 3.267 -1.070 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.292 3.396 -2.400 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.943 3.249 -2.731 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.003 2.970 -1.734 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 8