REMARK Name = BDB011920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.851 0.328 0.202 0.00 0.00 +0.239 C ATOM 2 N LIG 1 -0.155 -0.597 -0.027 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -1.515 -0.076 -0.254 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -2.330 -0.980 -1.167 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -2.208 -2.373 -1.029 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.997 -3.227 -1.804 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.884 -2.696 -2.740 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -3.987 -1.316 -2.904 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.227 -2.897 -0.018 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -3.214 -0.458 -2.121 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.052 -2.052 -0.031 0.00 0.00 +0.113 C ATOM 12 O LIG 1 0.623 1.545 0.183 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.221 0.129 1.124 0.00 0.00 +0.242 C ATOM 14 N LIG 1 -3.336 0.950 1.046 0.00 0.00 -0.279 N ATOM 15 H LIG 1 -3.750 1.072 0.127 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 -1.835 -0.437 2.146 0.00 0.00 -0.273 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.134 1.411 2.120 0.00 0.00 +0.105 A ATOM 18 C LIG 1 -5.424 1.850 1.798 0.00 0.00 +0.147 A ATOM 19 F LIG 1 -5.832 1.811 0.518 0.00 0.00 -0.203 F ATOM 20 C LIG 1 -6.310 2.318 2.767 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -5.905 2.371 4.098 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -4.614 1.969 4.438 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -3.735 1.502 3.456 0.00 0.00 +0.147 A ATOM 24 F LIG 1 -2.482 1.230 3.842 0.00 0.00 -0.203 F ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 1 25 ATOM 25 C LIG 1 2.290 -0.166 0.454 0.00 0.00 +0.188 C BRANCH 25 27 ATOM 26 C LIG 1 3.285 0.029 -1.803 0.00 0.00 +0.230 C ATOM 27 N LIG 1 3.116 0.542 -0.536 0.00 0.00 -0.301 N ATOM 28 H LIG 1 3.180 1.546 -0.421 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 2.880 -1.084 -2.135 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 4.007 0.984 -2.779 0.00 0.00 +0.137 C ATOM 31 C LIG 1 2.993 1.982 -3.332 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 5.814 -0.470 -3.496 0.00 0.00 +0.101 C ATOM 33 N LIG 1 4.604 0.235 -3.906 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 3.914 -0.464 -4.200 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 2.715 0.204 1.896 0.00 0.00 +0.144 C ATOM 36 C LIG 1 1.894 -0.556 2.938 0.00 0.00 +0.040 C BRANCH 35 37 ATOM 37 O LIG 1 4.105 -0.147 2.054 0.00 0.00 -0.378 OA ATOM 38 C LIG 1 4.765 0.604 3.064 0.00 0.00 +0.194 C ENDBRANCH 35 37 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 8