REMARK Name = BDB020129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.082 -0.899 0.077 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.366 0.472 0.008 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.657 0.952 0.278 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.661 0.033 0.623 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.402 -1.345 0.673 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.107 -1.802 0.390 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.951 2.388 0.200 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.624 2.986 -0.882 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -2.891 4.330 -0.917 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -2.484 5.093 0.118 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -1.813 4.591 1.215 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.547 3.226 1.253 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -3.087 2.142 -2.066 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -2.083 1.407 -2.627 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.063 1.245 -1.728 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.614 2.872 -3.093 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.339 -0.583 -0.028 0.00 0.00 -0.305 N ATOM 18 H LIG 1 2.196 0.296 0.447 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.278 -1.445 -0.202 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.413 -2.618 -0.529 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 4.065 -1.189 -1.688 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.714 -1.024 -0.206 0.00 0.00 +0.100 C BRANCH 22 23 ATOM 23 C LIG 1 4.648 -0.056 0.504 0.00 0.00 -0.027 A ATOM 24 C LIG 1 4.880 1.242 0.012 0.00 0.00 +0.008 A ATOM 25 C LIG 1 5.721 2.121 0.696 0.00 0.00 +0.038 A ATOM 26 C LIG 1 6.327 1.711 1.877 0.00 0.00 +0.123 A ATOM 27 F LIG 1 7.131 2.557 2.534 0.00 0.00 -0.205 F ATOM 28 C LIG 1 6.107 0.439 2.388 0.00 0.00 +0.038 A ATOM 29 C LIG 1 5.266 -0.442 1.706 0.00 0.00 +0.008 A ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 5 30 ATOM 30 C LIG 1 -3.513 -2.324 0.984 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -4.003 -2.958 -0.218 0.00 0.00 -0.295 N ATOM 32 C LIG 1 -3.799 -4.272 -0.587 0.00 0.00 +0.296 A ATOM 33 N LIG 1 -3.153 -5.220 -0.013 0.00 0.00 -0.250 NA ATOM 34 H LIG 1 -2.727 -4.891 0.849 0.00 0.00 +0.191 HD ATOM 35 O LIG 1 -4.437 -4.537 -1.795 0.00 0.00 -0.431 OA ATOM 36 C LIG 1 -5.004 -3.295 -2.094 0.00 0.00 +0.217 A ATOM 37 C LIG 1 -4.763 -2.362 -1.184 0.00 0.00 +0.129 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7