REMARK Name = BDB040829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.446 -4.144 0.271 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -0.547 -2.985 -0.134 0.00 0.00 +0.092 C ATOM 3 N LIG 1 -1.081 -1.688 0.198 0.00 0.00 -0.323 N ATOM 4 C LIG 1 -0.344 -1.591 1.426 0.00 0.00 +0.129 C ATOM 5 C LIG 1 0.608 -2.663 0.852 0.00 0.00 +0.112 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.298 -1.086 -0.164 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -2.851 -0.057 0.606 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -4.055 0.541 0.234 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -4.544 1.526 1.002 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.747 0.150 -0.911 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -4.182 -0.865 -1.681 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -4.792 -1.268 -2.805 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -2.979 -1.474 -1.323 0.00 0.00 +0.062 A BRANCH 10 14 ATOM 14 C LIG 1 -6.057 0.789 -1.313 0.00 0.00 +0.111 C ATOM 15 C LIG 1 -7.119 0.676 -0.221 0.00 0.00 +0.227 C ATOM 16 O LIG 1 -7.216 -0.292 0.531 0.00 0.00 -0.275 OA ATOM 17 N LIG 1 -8.043 1.692 -0.158 0.00 0.00 -0.256 N ATOM 18 H LIG 1 -8.756 1.594 0.552 0.00 0.00 +0.157 HD ATOM 19 C LIG 1 -8.202 2.744 -1.024 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -9.161 3.505 -0.930 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -7.188 2.858 -2.136 0.00 0.00 +0.097 C ATOM 22 C LIG 1 -5.856 2.252 -1.725 0.00 0.00 +0.027 C ENDBRANCH 10 14 ENDBRANCH 3 6 BRANCH 5 23 ATOM 23 N LIG 1 1.761 -2.100 0.190 0.00 0.00 -0.291 N ATOM 24 H LIG 1 1.522 -1.469 -0.570 0.00 0.00 +0.151 HD BRANCH 23 25 ATOM 25 C LIG 1 2.872 -1.777 0.873 0.00 0.00 +0.308 A ATOM 26 O LIG 1 3.731 -0.920 0.249 0.00 0.00 -0.405 OA ATOM 27 C LIG 1 4.726 -0.789 1.184 0.00 0.00 +0.250 A ATOM 28 N LIG 1 4.488 -1.489 2.275 0.00 0.00 -0.106 NA ATOM 29 N LIG 1 3.284 -2.131 2.070 0.00 0.00 -0.092 NA BRANCH 27 30 ATOM 30 C LIG 1 5.851 0.075 0.853 0.00 0.00 +0.039 A ATOM 31 C LIG 1 6.886 0.256 1.782 0.00 0.00 +0.017 A ATOM 32 C LIG 1 7.983 1.081 1.496 0.00 0.00 +0.047 A ATOM 33 C LIG 1 8.064 1.741 0.271 0.00 0.00 +0.130 A ATOM 34 C LIG 1 7.036 1.565 -0.660 0.00 0.00 +0.047 A ATOM 35 C LIG 1 5.941 0.742 -0.375 0.00 0.00 +0.017 A BRANCH 33 36 ATOM 36 O LIG 1 9.065 2.570 -0.143 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 10.145 2.800 0.746 0.00 0.00 +0.575 C ATOM 38 F LIG 1 10.793 1.651 1.033 0.00 0.00 -0.133 F ATOM 39 F LIG 1 9.718 3.376 1.890 0.00 0.00 -0.133 F ATOM 40 F LIG 1 11.022 3.641 0.154 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 23 25 ENDBRANCH 5 23 TORSDOF 7