REMARK Name = BDB042096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.504 0.299 0.084 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.870 1.065 1.049 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.265 2.073 1.596 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.583 0.416 1.323 0.00 0.00 +0.044 A ATOM 5 C LIG 1 2.550 0.836 2.140 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.413 0.027 2.202 0.00 0.00 +0.008 A ATOM 7 C LIG 1 1.333 -1.178 1.460 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.414 -1.563 0.655 0.00 0.00 +0.133 A ATOM 9 F LIG 1 2.362 -2.694 -0.062 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.533 -0.762 0.587 0.00 0.00 +0.017 A ATOM 11 C LIG 1 4.791 -0.945 -0.183 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.786 1.848 -0.124 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.606 1.510 -0.151 0.00 0.00 +0.219 C ATOM 14 N LIG 1 9.112 0.582 0.733 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.772 0.224 1.412 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.874 -0.018 0.721 0.00 0.00 +0.240 C ATOM 17 O LIG 1 7.643 -0.976 1.457 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.887 0.490 -0.343 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.210 1.930 -0.736 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.652 2.016 -1.209 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 0.076 -2.017 1.522 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -1.069 -1.337 0.903 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -0.947 -1.272 -0.571 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.273 -0.971 -1.322 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.249 -0.319 -0.449 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 -3.578 -1.191 0.693 0.00 0.00 +0.101 C ATOM 27 C LIG 1 -2.350 -1.950 1.277 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.393 0.307 -1.157 0.00 0.00 +0.136 C BRANCH 28 29 ATOM 29 C LIG 1 -4.902 1.615 -0.504 0.00 0.00 +0.063 A ATOM 30 N LIG 1 -5.963 2.232 -1.097 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 -6.389 3.404 -0.583 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -5.807 4.024 0.506 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.715 3.409 1.100 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -4.248 2.202 0.585 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -5.499 -0.678 -1.552 0.00 0.00 -0.024 A ATOM 36 C LIG 1 -6.604 -0.926 -0.717 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -7.592 -1.839 -1.088 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.492 -2.525 -2.296 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.404 -2.297 -3.134 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.414 -1.379 -2.766 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6