REMARK Name = BDB039446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.615 0.432 0.716 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.896 0.836 1.832 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.294 1.470 2.790 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.525 0.348 1.651 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.445 -0.268 0.407 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.250 -0.823 -0.022 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.110 -0.757 0.812 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.238 -0.123 2.078 0.00 0.00 +0.011 A ATOM 9 C LIG 1 1.446 0.438 2.505 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.763 -0.195 -0.287 0.00 0.00 +0.144 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.173 -1.346 0.363 0.00 0.00 +0.074 A ATOM 12 N LIG 1 -1.052 -2.483 -0.366 0.00 0.00 -0.229 NA ATOM 13 C LIG 1 -2.226 -2.998 -0.769 0.00 0.00 +0.139 A ATOM 14 C LIG 1 -3.502 -2.505 -0.529 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.409 -3.396 -1.171 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -3.669 -4.396 -1.766 0.00 0.00 +0.085 A ATOM 17 C LIG 1 -3.617 -1.324 0.230 0.00 0.00 -0.021 A ATOM 18 N LIG 1 -2.346 -4.141 -1.513 0.00 0.00 -0.346 N ATOM 19 H LIG 1 -1.558 -4.691 -1.819 0.00 0.00 +0.167 HD ATOM 20 C LIG 1 -2.405 -0.753 0.667 0.00 0.00 +0.034 A BRANCH 17 21 ATOM 21 C LIG 1 -4.935 -0.668 0.576 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 -5.568 0.004 -0.574 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -4.851 1.235 -0.970 0.00 0.00 +0.116 C ATOM 24 C LIG 1 -5.382 2.358 -0.074 0.00 0.00 +0.130 C ATOM 25 C LIG 1 -6.705 1.835 0.474 0.00 0.00 +0.048 C ATOM 26 C LIG 1 -6.909 0.493 -0.218 0.00 0.00 +0.087 C BRANCH 24 27 ATOM 27 O LIG 1 -4.478 2.618 0.999 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -4.853 3.349 1.519 0.00 0.00 +0.210 HD ENDBRANCH 24 27 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 7 11 BRANCH 1 35 ATOM 29 O LIG 1 9.132 1.986 -1.971 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 8.232 1.702 -1.187 0.00 0.00 +0.219 C ATOM 31 N LIG 1 7.148 2.526 -1.025 0.00 0.00 -0.255 N ATOM 32 H LIG 1 7.119 3.315 -1.656 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 5.925 2.157 -0.510 0.00 0.00 +0.240 C ATOM 34 O LIG 1 4.912 2.781 -0.815 0.00 0.00 -0.273 OA ATOM 35 C LIG 1 5.951 0.941 0.433 0.00 0.00 +0.163 C ATOM 36 C LIG 1 6.868 -0.126 -0.158 0.00 0.00 +0.041 C ATOM 37 C LIG 1 8.264 0.452 -0.338 0.00 0.00 +0.098 C ENDBRANCH 1 35 TORSDOF 5