REMARK Name = BDB064594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.903 1.229 -0.933 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.852 1.992 -1.362 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.087 2.974 -1.495 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -2.985 1.786 -0.751 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.997 -0.779 -0.140 0.00 0.00 +0.239 C ATOM 6 N LIG 1 -2.635 -1.051 0.086 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.683 -0.286 -0.734 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.554 -1.081 -2.030 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -1.507 -2.505 -1.491 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.325 -2.461 -0.183 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -4.493 -0.797 -1.269 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 -4.859 -0.584 1.150 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -4.253 0.509 2.039 0.00 0.00 +0.041 C ATOM 14 C LIG 1 -4.931 -1.915 1.908 0.00 0.00 +0.041 C BRANCH 12 17 ATOM 15 C LIG 1 -8.494 0.514 0.646 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -7.282 0.090 1.431 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -6.187 -0.183 0.654 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -6.243 -0.041 -0.352 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -7.310 -0.020 2.652 0.00 0.00 -0.276 OA ENDBRANCH 12 17 ENDBRANCH 5 12 BRANCH 9 20 ATOM 20 O LIG 1 -0.145 -2.830 -1.203 0.00 0.00 -0.390 OA ATOM 21 H LIG 1 0.272 -3.086 -2.046 0.00 0.00 +0.210 HD ENDBRANCH 9 20 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 0.580 1.674 -1.347 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 C LIG 1 1.274 2.659 -2.305 0.00 0.00 +0.231 C ATOM 24 O LIG 1 0.808 3.759 -2.594 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.473 2.260 -2.823 0.00 0.00 -0.328 N ATOM 26 H LIG 1 2.975 2.943 -3.375 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 3.015 1.510 -2.409 0.00 0.00 +0.145 HD ENDBRANCH 22 23 BRANCH 22 28 ATOM 28 C LIG 1 1.165 1.809 0.071 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 2.511 1.142 0.228 0.00 0.00 -0.045 A ATOM 30 C LIG 1 2.623 -0.253 0.211 0.00 0.00 +0.004 A ATOM 31 C LIG 1 3.875 -0.865 0.327 0.00 0.00 +0.009 A ATOM 32 C LIG 1 5.046 -0.104 0.466 0.00 0.00 -0.018 A ATOM 33 C LIG 1 4.921 1.293 0.491 0.00 0.00 +0.009 A ATOM 34 C LIG 1 3.671 1.911 0.377 0.00 0.00 +0.004 A BRANCH 32 35 ATOM 35 C LIG 1 6.364 -0.752 0.589 0.00 0.00 -0.018 A ATOM 36 C LIG 1 6.591 -1.758 1.543 0.00 0.00 +0.008 A ATOM 37 C LIG 1 7.841 -2.373 1.660 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.887 -1.991 0.824 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.684 -0.996 -0.129 0.00 0.00 +0.001 A ATOM 40 C LIG 1 7.434 -0.382 -0.244 0.00 0.00 +0.008 A ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 2 22 TORSDOF 9