REMARK Name = BDB063123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.350 -0.088 0.704 0.00 0.00 -0.015 A ATOM 2 C LIG 1 -0.685 -1.013 0.696 0.00 0.00 +0.117 A ATOM 3 N LIG 1 -1.956 -0.735 0.323 0.00 0.00 -0.240 NA ATOM 4 C LIG 1 -2.246 0.518 -0.081 0.00 0.00 +0.125 A ATOM 5 C LIG 1 -1.264 1.509 -0.102 0.00 0.00 +0.044 A ATOM 6 C LIG 1 0.039 1.207 0.295 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.543 0.876 -0.486 0.00 0.00 -0.268 N ATOM 8 H LIG 1 -3.891 1.671 0.030 0.00 0.00 +0.156 HD BRANCH 7 9 ATOM 9 C LIG 1 -4.620 0.013 -0.675 0.00 0.00 +0.221 A ATOM 10 N LIG 1 -5.819 0.506 -0.311 0.00 0.00 -0.211 NA ATOM 11 C LIG 1 -6.917 -0.278 -0.484 0.00 0.00 +0.111 A ATOM 12 C LIG 1 -6.819 -1.536 -1.046 0.00 0.00 +0.167 A ATOM 13 F LIG 1 -7.878 -2.328 -1.259 0.00 0.00 -0.202 F ATOM 14 C LIG 1 -5.564 -1.943 -1.416 0.00 0.00 +0.155 A ATOM 15 N LIG 1 -4.462 -1.188 -1.252 0.00 0.00 -0.220 NA BRANCH 11 16 ATOM 16 C LIG 1 -8.193 0.323 -0.038 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -9.228 -0.454 0.519 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -10.439 0.134 0.945 0.00 0.00 +0.079 A ATOM 19 C LIG 1 -10.601 1.514 0.810 0.00 0.00 +0.039 A ATOM 20 S LIG 1 -12.157 1.958 1.403 0.00 0.00 -0.075 S ATOM 21 C LIG 1 -12.470 0.319 1.781 0.00 0.00 +0.157 A ATOM 22 C LIG 1 -9.595 2.323 0.267 0.00 0.00 +0.018 A ATOM 23 N LIG 1 -11.514 -0.539 1.504 0.00 0.00 -0.247 NA ATOM 24 C LIG 1 -8.405 1.708 -0.145 0.00 0.00 +0.011 A ENDBRANCH 11 16 ENDBRANCH 7 9 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 C LIG 1 1.736 -0.468 1.156 0.00 0.00 +0.121 C BRANCH 25 30 ATOM 26 C LIG 1 6.166 -0.116 -0.904 0.00 0.00 +0.403 C ATOM 27 N LIG 1 4.961 -0.664 -0.491 0.00 0.00 -0.265 N ATOM 28 C LIG 1 3.758 -0.288 -1.230 0.00 0.00 +0.126 C ATOM 29 C LIG 1 2.590 -1.265 -1.013 0.00 0.00 +0.104 C ATOM 30 N LIG 1 2.308 -1.596 0.403 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 3.558 -2.081 1.024 0.00 0.00 +0.104 C ATOM 32 C LIG 1 4.768 -1.138 0.880 0.00 0.00 +0.126 C ATOM 33 O LIG 1 6.301 0.508 -1.948 0.00 0.00 -0.226 OA BRANCH 26 34 ATOM 34 O LIG 1 7.165 -0.349 -0.014 0.00 0.00 -0.445 OA BRANCH 34 36 ATOM 35 C LIG 1 9.316 -0.340 0.965 0.00 0.00 +0.055 C ATOM 36 C LIG 1 8.512 0.132 -0.256 0.00 0.00 +0.107 C ATOM 37 C LIG 1 9.115 -0.503 -1.514 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.557 1.663 -0.307 0.00 0.00 +0.055 C ENDBRANCH 34 36 ENDBRANCH 26 34 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 7