REMARK Name = BDB041122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.199 -1.039 -0.811 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.243 -1.898 -0.496 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.588 -1.165 -0.814 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -2.225 -2.399 -0.864 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.604 -2.493 -0.890 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -3.907 -3.872 -0.940 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -2.696 -4.529 -0.937 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.416 -1.416 -0.868 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -3.745 -0.246 -0.806 0.00 0.00 +0.163 A ATOM 10 O LIG 1 -1.663 -3.642 -0.890 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.398 -0.080 -0.790 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -4.551 0.989 -0.808 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.611 1.243 0.103 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -6.354 2.436 -0.032 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.045 3.380 -1.011 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.989 3.153 -1.881 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.255 1.972 -1.779 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -5.969 0.272 1.228 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -7.274 -0.465 0.916 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -6.048 0.958 2.599 0.00 0.00 +0.012 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.303 0.154 -0.145 0.00 0.00 +0.142 C BRANCH 21 23 ATOM 22 C LIG 1 2.622 0.043 0.925 0.00 0.00 +0.127 A ATOM 23 C LIG 1 1.816 0.160 -0.217 0.00 0.00 +0.011 A ATOM 24 C LIG 1 2.431 0.297 -1.472 0.00 0.00 +0.011 A ATOM 25 C LIG 1 3.823 0.310 -1.603 0.00 0.00 +0.028 A ATOM 26 C LIG 1 4.634 0.176 -0.477 0.00 0.00 +0.069 A ATOM 27 C LIG 1 4.017 0.055 0.786 0.00 0.00 +0.073 A BRANCH 26 28 ATOM 28 N LIG 1 6.066 0.174 -0.543 0.00 0.00 -0.236 N ATOM 29 C LIG 1 6.939 0.080 -1.626 0.00 0.00 +0.042 A ATOM 30 C LIG 1 6.578 -0.167 -3.043 0.00 0.00 +0.066 C ATOM 31 C LIG 1 8.213 0.218 -1.111 0.00 0.00 +0.057 A ATOM 32 C LIG 1 8.063 0.328 0.285 0.00 0.00 +0.166 A ATOM 33 N LIG 1 6.766 0.269 0.624 0.00 0.00 -0.162 NA BRANCH 32 34 ATOM 34 C LIG 1 9.164 0.476 1.300 0.00 0.00 +0.436 C ATOM 35 F LIG 1 9.112 1.668 1.952 0.00 0.00 -0.164 F ATOM 36 F LIG 1 10.397 0.413 0.720 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.138 -0.498 2.248 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 26 28 BRANCH 22 39 ATOM 38 C LIG 1 2.748 -0.108 3.307 0.00 0.00 +0.277 C ATOM 39 O LIG 1 1.963 -0.085 2.120 0.00 0.00 -0.495 OA ENDBRANCH 22 39 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 8