REMARK Name = BDB042027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.535 0.439 0.243 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.825 -0.676 0.667 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.237 -1.800 0.879 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.426 -0.260 0.807 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.322 1.062 0.383 0.00 0.00 -0.017 A ATOM 6 C LIG 1 2.098 1.710 0.408 0.00 0.00 +0.014 A ATOM 7 C LIG 1 0.968 1.005 0.862 0.00 0.00 -0.025 A ATOM 8 C LIG 1 1.104 -0.334 1.296 0.00 0.00 +0.009 A ATOM 9 C LIG 1 2.343 -0.982 1.265 0.00 0.00 +0.014 A ATOM 10 C LIG 1 4.653 1.554 -0.074 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 10.414 -1.241 -1.688 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 9.364 -0.819 -1.214 0.00 0.00 +0.219 C ATOM 13 N LIG 1 8.212 -0.794 -1.960 0.00 0.00 -0.255 N ATOM 14 H LIG 1 8.281 -1.169 -2.895 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 7.006 -0.215 -1.634 0.00 0.00 +0.240 C ATOM 16 O LIG 1 6.115 -0.121 -2.477 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.914 0.404 -0.230 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.878 -0.294 0.729 0.00 0.00 +0.041 C ATOM 19 C LIG 1 9.289 -0.218 0.170 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -0.323 1.705 0.903 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -1.534 1.196 0.643 0.00 0.00 -0.041 C ATOM 22 C LIG 1 -2.089 -0.141 0.217 0.00 0.00 +0.117 C ATOM 23 N LIG 1 -3.301 0.604 -0.183 0.00 0.00 -0.284 NA ATOM 24 C LIG 1 -2.929 1.776 0.636 0.00 0.00 +0.117 C BRANCH 23 25 ATOM 25 C LIG 1 -4.524 -0.047 0.342 0.00 0.00 +0.118 C BRANCH 25 26 ATOM 26 C LIG 1 -4.775 -1.419 -0.296 0.00 0.00 -0.026 A ATOM 27 C LIG 1 -4.590 -1.641 -1.671 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.835 -2.896 -2.232 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.275 -3.946 -1.429 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -5.473 -3.741 -0.065 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.228 -2.487 0.498 0.00 0.00 +0.005 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -5.764 0.844 0.191 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -6.021 1.559 -0.991 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -7.162 2.355 -1.111 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.065 2.443 -0.055 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.832 1.735 1.121 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.691 0.938 1.244 0.00 0.00 +0.005 A ENDBRANCH 25 32 ENDBRANCH 23 25 ENDBRANCH 7 20 TORSDOF 5