REMARK Name = BDB000877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.777 1.461 1.287 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.544 0.295 1.432 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.936 -0.949 1.241 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.588 -1.073 0.931 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.195 0.082 0.819 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.558 -0.135 0.526 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.055 -1.369 0.321 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.205 -2.389 0.446 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.092 -2.301 0.754 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.417 1.351 0.990 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.793 3.834 1.017 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.433 2.651 1.475 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.435 0.987 0.446 0.00 0.00 -0.284 N ATOM 14 H LIG 1 2.300 1.574 1.264 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.648 0.973 -0.164 0.00 0.00 +0.120 A ATOM 16 N LIG 1 4.609 1.899 0.147 0.00 0.00 -0.264 N ATOM 17 H LIG 1 4.552 2.649 0.824 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 5.753 1.758 -0.549 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.508 0.708 -1.349 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.207 0.192 -1.149 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 6.554 0.225 -2.296 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 7.697 -0.495 -1.594 0.00 0.00 +0.223 C ATOM 23 N LIG 1 8.196 0.183 -0.497 0.00 0.00 -0.283 N ATOM 24 H LIG 1 7.676 1.020 -0.217 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 8.140 -1.549 -2.048 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 9.265 -0.183 0.346 0.00 0.00 +0.072 A ATOM 27 C LIG 1 9.522 0.639 1.450 0.00 0.00 +0.179 A ATOM 28 F LIG 1 8.756 1.722 1.666 0.00 0.00 -0.201 F ATOM 29 C LIG 1 10.559 0.348 2.330 0.00 0.00 +0.160 A ATOM 30 F LIG 1 10.792 1.143 3.383 0.00 0.00 -0.202 F ATOM 31 C LIG 1 11.363 -0.767 2.129 0.00 0.00 +0.041 A ATOM 32 C LIG 1 11.121 -1.594 1.033 0.00 0.00 +0.005 A ATOM 33 C LIG 1 10.077 -1.303 0.144 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 -3.866 0.485 1.738 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.719 -0.639 1.944 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -5.308 -1.163 0.634 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -6.109 -0.079 -0.098 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -6.710 -0.576 -1.337 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 -7.790 -1.573 -1.204 0.00 0.00 +0.082 C ATOM 40 C LIG 1 -8.302 -1.609 -2.644 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -8.203 -0.169 -3.129 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -7.242 0.512 -2.162 0.00 0.00 +0.085 C BRANCH 39 43 ATOM 43 C LIG 1 -8.937 -1.251 -0.216 0.00 0.00 +0.174 C BRANCH 43 44 ATOM 44 O LIG 1 -8.562 -1.503 1.138 0.00 0.00 -0.393 OA ATOM 45 H LIG 1 -8.297 -2.437 1.193 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 39 43 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 13