REMARK Name = BDB020538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.949 2.820 -1.777 0.00 0.00 +0.041 C ATOM 2 C LIG 1 -2.742 2.876 -0.266 0.00 0.00 +0.171 C ATOM 3 N LIG 1 -1.617 2.052 0.145 0.00 0.00 -0.318 N ATOM 4 C LIG 1 -0.357 2.565 0.315 0.00 0.00 +0.064 A ATOM 5 C LIG 1 0.407 1.493 0.718 0.00 0.00 +0.094 A ATOM 6 N LIG 1 -0.358 0.354 0.769 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -0.095 3.989 0.040 0.00 0.00 +0.163 C ATOM 8 N LIG 1 -1.259 4.767 0.442 0.00 0.00 -0.297 N ATOM 9 C LIG 1 -1.041 6.177 0.710 0.00 0.00 +0.132 C ATOM 10 C LIG 1 -1.584 0.712 0.435 0.00 0.00 +0.114 A ATOM 11 C LIG 1 -2.554 4.333 0.167 0.00 0.00 +0.238 C ATOM 12 O LIG 1 -3.530 5.085 0.233 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 1.825 1.510 1.032 0.00 0.00 +0.011 A ATOM 14 C LIG 1 2.753 0.688 0.331 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.118 0.752 0.668 0.00 0.00 +0.072 A ATOM 16 N LIG 1 5.054 0.018 0.048 0.00 0.00 -0.246 NA ATOM 17 C LIG 1 4.692 -0.849 -0.934 0.00 0.00 +0.083 A ATOM 18 C LIG 1 3.381 -0.980 -1.369 0.00 0.00 +0.044 A ATOM 19 C LIG 1 4.524 1.606 1.683 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.619 2.400 2.386 0.00 0.00 +0.003 A ATOM 21 C LIG 1 2.414 -0.203 -0.710 0.00 0.00 +0.022 A ATOM 22 C LIG 1 2.270 2.350 2.063 0.00 0.00 +0.011 A BRANCH 17 23 ATOM 23 C LIG 1 5.819 -1.589 -1.469 0.00 0.00 +0.038 A ATOM 24 C LIG 1 5.875 -2.947 -1.706 0.00 0.00 +0.118 A ATOM 25 N LIG 1 7.137 -3.204 -2.160 0.00 0.00 -0.274 N ATOM 26 C LIG 1 7.671 -4.483 -2.560 0.00 0.00 +0.172 C ATOM 27 N LIG 1 7.928 -2.117 -2.195 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 7.130 -1.141 -1.750 0.00 0.00 +0.144 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 2.955 -1.889 -2.480 0.00 0.00 +0.374 C ATOM 30 F LIG 1 2.876 -3.196 -2.105 0.00 0.00 -0.204 F ATOM 31 F LIG 1 3.767 -1.850 -3.572 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 5 13 BRANCH 10 32 ATOM 32 C LIG 1 -2.778 -0.199 0.394 0.00 0.00 +0.058 C ATOM 33 C LIG 1 -2.406 -1.589 -0.127 0.00 0.00 +0.026 C ATOM 34 C LIG 1 -3.642 -2.493 -0.205 0.00 0.00 +0.085 C ATOM 35 N LIG 1 -4.691 -2.157 0.777 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -4.098 -1.668 2.023 0.00 0.00 +0.085 C ATOM 37 C LIG 1 -3.425 -0.311 1.786 0.00 0.00 +0.026 C BRANCH 35 38 ATOM 38 C LIG 1 -5.580 -3.313 0.981 0.00 0.00 +0.112 C BRANCH 38 39 ATOM 39 C LIG 1 -6.890 -2.974 1.709 0.00 0.00 +0.171 C BRANCH 39 40 ATOM 40 O LIG 1 -7.769 -4.097 1.695 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 -8.039 -4.239 0.771 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 10 32 TORSDOF 7