REMARK Name = BDB037575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.880 -1.741 -0.964 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.241 -0.954 -0.650 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.173 0.255 0.024 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.511 0.696 0.215 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.351 -0.177 -0.364 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.134 0.862 0.429 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.077 -0.318 0.748 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.579 -1.134 -0.921 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.123 -1.317 -0.438 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.203 -1.751 -0.855 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.964 1.911 0.936 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.316 2.226 0.992 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.756 3.449 1.654 0.00 0.00 +0.182 C ATOM 14 C LIG 1 -5.141 3.694 1.064 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.691 2.283 0.849 0.00 0.00 +0.138 C ATOM 16 C LIG 1 -4.444 1.505 0.413 0.00 0.00 +0.141 C ATOM 17 O LIG 1 -1.151 2.659 1.482 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -3.825 3.289 3.124 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -3.928 3.159 4.274 0.00 0.00 -0.195 NA ENDBRANCH 13 18 BRANCH 15 20 ATOM 20 O LIG 1 -6.709 2.327 -0.143 0.00 0.00 -0.378 OA ATOM 21 C LIG 1 -7.412 1.096 -0.262 0.00 0.00 +0.194 C ENDBRANCH 15 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -2.272 -2.211 -1.621 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -2.652 -3.340 -0.658 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -3.395 -4.439 -1.402 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -4.533 -3.913 -2.083 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -4.186 -2.935 -3.063 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -3.516 -1.741 -2.400 0.00 0.00 +0.055 C ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 3.443 0.093 1.074 0.00 0.00 -0.299 N ATOM 29 H LIG 1 4.034 0.329 0.288 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.993 -0.125 2.314 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.334 -0.437 3.298 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.466 0.062 2.428 0.00 0.00 +0.037 A ATOM 33 C LIG 1 6.334 -0.211 1.361 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.722 -0.040 1.508 0.00 0.00 +0.056 A ATOM 35 C LIG 1 8.226 0.406 2.741 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.366 0.658 3.810 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.991 0.484 3.655 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 8.640 -0.321 0.344 0.00 0.00 +0.417 C ATOM 39 F LIG 1 8.447 -1.560 -0.186 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.451 0.559 -0.677 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.965 -0.251 0.659 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 1.710 1.763 -0.659 0.00 0.00 -0.001 C ATOM 43 C LIG 1 1.293 3.210 -0.769 0.00 0.00 +0.004 C ATOM 44 C LIG 1 2.681 2.866 -0.311 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 1.036 -2.382 -3.348 0.00 0.00 +0.025 C ATOM 46 C LIG 1 0.935 -2.853 -1.904 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 9