REMARK Name = BDB027313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.856 -0.257 1.049 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.116 -0.777 0.183 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.331 -1.764 -0.705 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.591 -2.258 -0.787 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.510 -1.776 0.076 0.00 0.00 +0.074 A ATOM 6 C LIG 1 2.171 -0.776 0.987 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.864 -2.354 -0.047 0.00 0.00 +0.036 A ATOM 8 C LIG 1 4.760 -2.443 1.029 0.00 0.00 +0.133 A ATOM 9 F LIG 1 4.410 -2.008 2.250 0.00 0.00 -0.205 F ATOM 10 C LIG 1 6.038 -2.991 0.891 0.00 0.00 +0.048 A ATOM 11 C LIG 1 6.467 -3.489 -0.344 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.592 -3.416 -1.432 0.00 0.00 +0.010 A ATOM 13 C LIG 1 4.314 -2.862 -1.282 0.00 0.00 +0.013 A BRANCH 11 14 ATOM 14 C LIG 1 7.852 -4.057 -0.506 0.00 0.00 +0.372 C ATOM 15 F LIG 1 8.353 -4.579 0.649 0.00 0.00 -0.204 F ATOM 16 F LIG 1 7.911 -5.063 -1.422 0.00 0.00 -0.204 F ENDBRANCH 11 14 ENDBRANCH 5 7 BRANCH 2 17 ATOM 17 N LIG 1 -1.447 -0.396 0.123 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -1.826 0.530 -0.951 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -3.315 0.352 -1.408 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.226 0.243 -0.154 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.722 -0.733 0.911 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.285 -0.413 1.313 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -3.749 1.582 -2.122 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -3.625 2.402 -1.523 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -3.157 1.749 -2.938 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -3.436 -0.874 -2.385 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -4.803 -1.006 -3.072 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -4.846 -2.234 -3.676 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -4.931 -0.108 -4.080 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -3.105 -2.119 -1.747 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -3.319 -2.826 -2.387 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 2 17 BRANCH 1 32 ATOM 32 C LIG 1 0.607 0.871 2.023 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -1.360 5.176 1.003 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -0.471 4.099 0.850 0.00 0.00 +0.147 A ATOM 35 N LIG 1 0.539 3.847 -0.055 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 1.023 2.674 0.301 0.00 0.00 +0.202 A ATOM 37 N LIG 1 0.350 2.144 1.372 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -0.587 3.063 1.763 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -1.444 2.983 2.795 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -2.230 4.077 2.853 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -2.237 5.149 2.031 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -1.375 6.276 0.155 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -1.783 7.089 0.597 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -0.503 6.405 -0.348 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 10