REMARK Name = BDB041811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.645 0.074 0.240 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.158 0.209 0.509 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.648 -1.067 1.247 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.284 -0.983 2.303 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.361 -2.304 0.620 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.287 -2.295 -0.291 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.805 -3.302 -1.130 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.522 -3.029 -1.509 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.345 -1.748 -1.186 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.417 -1.231 -0.445 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.929 2.576 -1.094 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.284 1.602 -0.315 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.009 1.143 -0.631 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.645 1.685 -1.756 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.014 2.657 -2.535 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.268 3.097 -2.210 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.328 3.015 -0.749 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.834 1.105 -0.399 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.295 2.053 -1.228 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.349 1.911 -2.228 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.654 1.035 0.811 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 4.554 -2.319 -1.954 0.00 0.00 +0.035 C ATOM 23 C LIG 1 4.019 -1.105 -1.267 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.636 0.085 -1.121 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 5.973 0.506 -1.677 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.174 0.528 -0.832 0.00 0.00 -0.297 NA ATOM 27 C LIG 1 7.272 -0.603 0.124 0.00 0.00 +0.097 C ATOM 28 C LIG 1 7.507 0.408 1.205 0.00 0.00 +0.043 C ATOM 29 C LIG 1 8.826 0.457 1.899 0.00 0.00 +0.171 C ATOM 30 O LIG 1 8.168 0.228 3.185 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 6.857 0.255 2.539 0.00 0.00 +0.171 C ATOM 32 C LIG 1 7.105 1.512 0.276 0.00 0.00 +0.097 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -2.470 -4.419 -1.704 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -3.861 -4.428 -1.856 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.495 -5.528 -2.440 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.743 -6.610 -2.894 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.353 -6.591 -2.780 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -1.715 -5.494 -2.197 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.478 1.388 1.315 0.00 0.00 -0.297 N ATOM 40 H LIG 1 -3.446 1.299 2.328 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.260 2.421 0.824 0.00 0.00 +0.282 C ATOM 42 O LIG 1 -4.605 2.494 -0.351 0.00 0.00 -0.267 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.668 3.447 1.857 0.00 0.00 +0.216 A ATOM 44 N LIG 1 -5.370 4.517 1.437 0.00 0.00 -0.219 NA ATOM 45 C LIG 1 -5.716 5.429 2.381 0.00 0.00 +0.147 A ATOM 46 C LIG 1 -5.352 5.272 3.711 0.00 0.00 +0.052 A ATOM 47 C LIG 1 -4.644 4.136 4.032 0.00 0.00 +0.115 A ATOM 48 N LIG 1 -4.285 3.207 3.131 0.00 0.00 -0.232 NA BRANCH 45 49 ATOM 49 C LIG 1 -6.489 6.672 1.967 0.00 0.00 +0.434 C ATOM 50 F LIG 1 -7.217 6.525 0.826 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -7.382 7.071 2.924 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -5.673 7.748 1.764 0.00 0.00 -0.164 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -3.824 -3.518 1.308 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -5.338 -3.693 1.293 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11