REMARK Name = BDB039561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.431 -0.424 1.149 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 2.004 0.433 0.015 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.891 1.438 0.344 0.00 0.00 +0.274 C ATOM 4 F LIG 1 1.372 2.324 1.266 0.00 0.00 -0.203 F ATOM 5 F LIG 1 0.584 2.181 -0.748 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.352 0.748 0.912 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -1.424 0.335 -0.062 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.332 -0.360 -1.271 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.508 -0.683 -1.958 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -3.721 -0.303 -1.396 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -5.083 -0.521 -1.897 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -5.355 -1.073 -2.945 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -5.951 0.007 -0.949 0.00 0.00 -0.281 N ATOM 14 C LIG 1 -5.238 0.668 0.139 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -3.819 0.389 -0.193 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -2.663 0.711 0.459 0.00 0.00 +0.130 A ATOM 17 O LIG 1 -2.586 1.384 1.645 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -1.195 1.790 1.683 0.00 0.00 +0.246 C ATOM 19 C LIG 1 0.014 -0.462 1.808 0.00 0.00 +0.036 C ATOM 20 C LIG 1 1.474 -0.432 2.262 0.00 0.00 +0.086 C ENDROOT BRANCH 13 21 ATOM 21 C LIG 1 -7.377 0.185 -1.216 0.00 0.00 +0.163 C ATOM 22 C LIG 1 -7.703 1.655 -1.533 0.00 0.00 +0.240 C ATOM 23 O LIG 1 -7.021 2.361 -2.273 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 -8.803 2.179 -0.904 0.00 0.00 -0.255 N ATOM 25 H LIG 1 -9.006 3.137 -1.161 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -9.124 1.902 0.397 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -9.735 2.715 1.084 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 -8.584 0.614 0.969 0.00 0.00 +0.098 C ATOM 29 C LIG 1 -8.275 -0.395 -0.123 0.00 0.00 +0.041 C ENDBRANCH 13 21 BRANCH 1 30 ATOM 30 C LIG 1 2.804 -1.780 0.717 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.975 -1.807 -0.243 0.00 0.00 -0.033 A ATOM 32 C LIG 1 5.197 -1.201 0.105 0.00 0.00 +0.013 A ATOM 33 C LIG 1 6.296 -1.224 -0.766 0.00 0.00 -0.015 A ATOM 34 C LIG 1 6.157 -1.871 -2.001 0.00 0.00 +0.008 A ATOM 35 C LIG 1 4.953 -2.484 -2.355 0.00 0.00 +0.001 A ATOM 36 C LIG 1 3.868 -2.454 -1.480 0.00 0.00 +0.005 A BRANCH 33 37 ATOM 37 C LIG 1 7.554 -0.586 -0.413 0.00 0.00 +0.020 A ATOM 38 C LIG 1 8.010 -0.370 0.872 0.00 0.00 +0.116 A ATOM 39 N LIG 1 9.225 0.239 0.754 0.00 0.00 -0.274 N ATOM 40 C LIG 1 10.092 0.664 1.826 0.00 0.00 +0.172 C ATOM 41 N LIG 1 9.606 0.435 -0.521 0.00 0.00 -0.179 NA ATOM 42 C LIG 1 8.588 -0.066 -1.227 0.00 0.00 +0.142 A ENDBRANCH 33 37 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 4