REMARK Name = BDB030593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.413 -1.812 -0.435 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -0.509 -1.224 0.402 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 3.066 -0.883 -1.157 0.00 0.00 +0.162 A ATOM 4 C LIG 1 1.930 -1.245 -0.438 0.00 0.00 +0.203 A ATOM 5 F LIG 1 1.957 -1.383 0.898 0.00 0.00 -0.198 F ATOM 6 C LIG 1 0.740 -1.420 -1.136 0.00 0.00 +0.160 A ATOM 7 N LIG 1 0.677 -1.252 -2.473 0.00 0.00 -0.218 NA ATOM 8 C LIG 1 1.825 -0.912 -3.082 0.00 0.00 +0.225 A ATOM 9 N LIG 1 3.013 -0.710 -2.494 0.00 0.00 -0.218 NA BRANCH 3 10 ATOM 10 N LIG 1 4.302 -0.692 -0.482 0.00 0.00 -0.309 N BRANCH 10 12 ATOM 11 C LIG 1 4.888 -2.432 1.171 0.00 0.00 +0.024 C ATOM 12 C LIG 1 4.984 -1.988 -0.283 0.00 0.00 +0.103 C ENDBRANCH 10 12 BRANCH 10 13 ATOM 13 C LIG 1 5.117 0.336 -1.152 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 C LIG 1 6.204 0.861 -0.231 0.00 0.00 -0.030 A ATOM 15 C LIG 1 5.893 1.301 1.065 0.00 0.00 +0.006 A ATOM 16 C LIG 1 6.888 1.805 1.905 0.00 0.00 +0.013 A ATOM 17 C LIG 1 8.216 1.896 1.460 0.00 0.00 +0.055 A ATOM 18 C LIG 1 8.526 1.461 0.162 0.00 0.00 +0.013 A ATOM 19 C LIG 1 7.530 0.955 -0.677 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 9.302 2.416 2.370 0.00 0.00 +0.417 C ATOM 21 F LIG 1 8.838 3.237 3.353 0.00 0.00 -0.166 F ATOM 22 F LIG 1 10.253 3.132 1.706 0.00 0.00 -0.166 F ATOM 23 F LIG 1 9.968 1.412 3.005 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 10 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 C LIG 1 -1.674 -1.938 -1.169 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 -2.433 -0.590 -1.352 0.00 0.00 +0.109 C ATOM 26 C LIG 1 -2.797 0.041 0.012 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -3.768 1.226 -0.154 0.00 0.00 +0.119 C ATOM 28 N LIG 1 -4.999 0.910 -0.903 0.00 0.00 -0.285 NA ATOM 29 C LIG 1 -4.619 0.391 -2.230 0.00 0.00 +0.088 C ATOM 30 C LIG 1 -3.706 -0.839 -2.179 0.00 0.00 +0.054 C BRANCH 26 31 ATOM 31 O LIG 1 -1.602 0.500 0.662 0.00 0.00 -0.388 OA ATOM 32 H LIG 1 -1.157 1.064 -0.005 0.00 0.00 +0.210 HD ENDBRANCH 26 31 BRANCH 25 33 ATOM 33 O LIG 1 -1.619 0.361 -2.072 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -0.880 -0.144 -2.477 0.00 0.00 +0.210 HD ENDBRANCH 25 33 BRANCH 28 35 ATOM 35 C LIG 1 -5.948 0.035 -0.159 0.00 0.00 +0.174 C BRANCH 35 36 ATOM 36 C LIG 1 -6.364 0.623 1.186 0.00 0.00 -0.019 A ATOM 37 C LIG 1 -6.087 -0.054 2.380 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -6.490 0.518 3.577 0.00 0.00 +0.111 A ATOM 39 N LIG 1 -7.144 1.694 3.666 0.00 0.00 -0.263 NA ATOM 40 C LIG 1 -7.392 2.339 2.505 0.00 0.00 +0.111 A ATOM 41 C LIG 1 -7.028 1.853 1.261 0.00 0.00 +0.025 A ENDBRANCH 35 36 BRANCH 35 42 ATOM 42 C LIG 1 -7.247 -0.254 -0.981 0.00 0.00 +0.232 C ATOM 43 O LIG 1 -7.766 0.504 -1.797 0.00 0.00 -0.274 OA ATOM 44 N LIG 1 -7.832 -1.474 -0.732 0.00 0.00 -0.328 N ATOM 45 H LIG 1 -8.739 -1.588 -1.171 0.00 0.00 +0.145 HD ATOM 46 H LIG 1 -7.739 -1.883 0.189 0.00 0.00 +0.145 HD ENDBRANCH 35 42 ENDBRANCH 28 35 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13