REMARK Name = BDB031368 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.990 -0.289 0.071 0.00 0.00 -0.324 N ATOM 2 C LIG 1 0.729 1.170 0.168 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.710 1.547 -0.271 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.061 0.984 -1.581 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.748 -0.449 -1.703 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.142 -1.083 -0.430 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.001 -1.417 -0.311 0.00 0.00 +0.129 A ATOM 8 N LIG 1 4.713 -0.354 0.474 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 3.401 -0.027 0.567 0.00 0.00 +0.235 A ATOM 10 F LIG 1 3.141 1.015 1.376 0.00 0.00 -0.182 F ATOM 11 C LIG 1 2.323 -0.681 -0.078 0.00 0.00 +0.085 A ATOM 12 C LIG 1 2.704 -1.774 -0.870 0.00 0.00 +0.030 A ATOM 13 C LIG 1 4.044 -2.150 -0.994 0.00 0.00 +0.035 A BRANCH 7 15 ATOM 14 O LIG 1 6.811 -2.735 -1.110 0.00 0.00 -0.269 OA ATOM 15 C LIG 1 6.447 -1.788 -0.422 0.00 0.00 +0.263 C ATOM 16 N LIG 1 7.291 -0.977 0.311 0.00 0.00 -0.307 N ATOM 17 H LIG 1 6.848 -0.231 0.845 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 8.704 -1.141 0.342 0.00 0.00 +0.073 C ATOM 19 C LIG 1 9.581 -0.124 1.019 0.00 0.00 +0.024 C ATOM 20 C LIG 1 9.593 -0.246 -0.476 0.00 0.00 +0.024 C ENDBRANCH 16 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 21 ATOM 21 C LIG 1 -2.351 1.410 -2.121 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 C LIG 1 -3.581 0.988 -1.349 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.083 1.793 -0.316 0.00 0.00 +0.153 A ATOM 24 F LIG 1 -3.468 2.947 -0.010 0.00 0.00 -0.203 F ATOM 25 C LIG 1 -5.214 1.418 0.406 0.00 0.00 +0.104 A ATOM 26 N LIG 1 -5.701 2.234 1.445 0.00 0.00 -0.317 N ATOM 27 H LIG 1 -5.224 3.101 1.666 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -6.811 1.929 2.203 0.00 0.00 +0.275 A ATOM 29 C LIG 1 -7.458 0.696 1.859 0.00 0.00 +0.132 A ATOM 30 N LIG 1 -6.990 -0.101 0.850 0.00 0.00 -0.225 N ATOM 31 N LIG 1 -7.727 -1.219 0.673 0.00 0.00 -0.174 NA ATOM 32 C LIG 1 -8.684 -1.115 1.600 0.00 0.00 +0.135 A ATOM 33 C LIG 1 -8.567 0.058 2.369 0.00 0.00 +0.054 A ATOM 34 O LIG 1 -7.188 2.681 3.096 0.00 0.00 -0.266 OA ATOM 35 C LIG 1 -5.858 0.222 0.086 0.00 0.00 +0.092 A ATOM 36 C LIG 1 -5.394 -0.596 -0.944 0.00 0.00 +0.030 A ATOM 37 C LIG 1 -4.258 -0.206 -1.660 0.00 0.00 +0.010 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5