REMARK Name = BDB003941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.494 -0.904 0.834 0.00 0.00 -0.047 A ATOM 2 C LIG 1 -1.572 -0.585 -0.002 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -2.589 -1.520 -0.220 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -2.522 -2.791 0.354 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.449 -3.116 1.182 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.443 -2.176 1.424 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.707 -1.158 -1.116 0.00 0.00 +0.247 C ATOM 8 N LIG 1 -4.983 -1.120 -0.583 0.00 0.00 -0.297 N ATOM 9 C LIG 1 -6.122 -0.742 -1.410 0.00 0.00 +0.124 C ATOM 10 C LIG 1 -7.175 -0.205 -0.419 0.00 0.00 +0.064 C ATOM 11 C LIG 1 -8.585 -0.530 -0.903 0.00 0.00 +0.227 C ATOM 12 O LIG 1 -8.836 -1.446 -1.682 0.00 0.00 -0.275 OA ATOM 13 N LIG 1 -9.613 0.141 -0.300 0.00 0.00 -0.256 N ATOM 14 H LIG 1 -10.434 -0.438 -0.460 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 -9.990 1.326 -0.868 0.00 0.00 +0.219 C ATOM 16 O LIG 1 -11.116 1.433 -1.354 0.00 0.00 -0.275 OA ATOM 17 C LIG 1 -9.049 2.505 -0.789 0.00 0.00 +0.096 C ATOM 18 C LIG 1 -7.597 2.220 -1.145 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -6.939 1.292 -0.127 0.00 0.00 +0.018 C ATOM 20 C LIG 1 -6.862 -1.053 0.834 0.00 0.00 +0.036 C ATOM 21 C LIG 1 -5.347 -1.198 0.822 0.00 0.00 +0.109 C ATOM 22 O LIG 1 -3.452 -0.878 -2.284 0.00 0.00 -0.270 OA ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 0.616 0.091 1.066 0.00 0.00 +0.035 C BRANCH 23 24 ATOM 24 C LIG 1 1.773 -0.117 0.087 0.00 0.00 +0.005 C BRANCH 24 25 ATOM 25 C LIG 1 2.878 0.935 0.222 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 3.568 1.000 1.589 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 4.194 -0.311 2.080 0.00 0.00 +0.019 C BRANCH 27 28 ATOM 28 C LIG 1 5.247 -0.902 1.146 0.00 0.00 +0.107 C BRANCH 28 30 ATOM 29 C LIG 1 7.219 -0.131 -0.093 0.00 0.00 +0.401 C ATOM 30 N LIG 1 6.377 -0.022 0.972 0.00 0.00 -0.281 N ATOM 31 H LIG 1 6.767 0.468 1.765 0.00 0.00 +0.152 HD ATOM 32 O LIG 1 7.036 -0.845 -1.064 0.00 0.00 -0.226 OA BRANCH 29 33 ATOM 33 O LIG 1 8.287 0.671 0.121 0.00 0.00 -0.445 OA BRANCH 33 35 ATOM 34 C LIG 1 10.354 1.758 -0.256 0.00 0.00 +0.055 C ATOM 35 C LIG 1 9.354 0.758 -0.858 0.00 0.00 +0.107 C ATOM 36 C LIG 1 10.059 -0.591 -1.036 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.845 1.320 -2.190 0.00 0.00 +0.055 C ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10