REMARK Name = BDB025528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.021 -0.694 0.459 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.279 0.344 0.994 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.684 0.848 1.772 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.539 -1.483 -0.354 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.611 -2.324 -0.801 0.00 0.00 +0.241 C ATOM 6 N LIG 1 3.155 -1.973 0.452 0.00 0.00 -0.286 N ATOM 7 C LIG 1 2.515 -0.720 0.874 0.00 0.00 +0.164 C ATOM 8 C LIG 1 2.717 -0.734 2.395 0.00 0.00 +0.065 C ATOM 9 C LIG 1 2.567 -2.211 2.746 0.00 0.00 +0.134 C ATOM 10 C LIG 1 3.254 -2.911 1.569 0.00 0.00 +0.140 C ATOM 11 O LIG 1 4.165 -3.413 -0.985 0.00 0.00 -0.273 OA BRANCH 5 13 ATOM 12 C LIG 1 3.441 -2.009 -3.302 0.00 0.00 +0.042 C ATOM 13 C LIG 1 3.470 -1.316 -1.940 0.00 0.00 +0.191 C BRANCH 13 14 ATOM 14 N LIG 1 4.554 -0.348 -1.875 0.00 0.00 -0.240 N ATOM 15 N LIG 1 4.277 0.970 -1.788 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 5.434 1.617 -1.714 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 6.433 0.690 -1.766 0.00 0.00 +0.086 A ATOM 18 C LIG 1 5.901 -0.570 -1.875 0.00 0.00 +0.134 A BRANCH 17 19 ATOM 19 C LIG 1 7.938 1.026 -1.722 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.448 1.934 -0.634 0.00 0.00 +0.010 C ATOM 21 C LIG 1 8.788 0.473 -0.607 0.00 0.00 +0.010 C ENDBRANCH 17 19 ENDBRANCH 13 14 ENDBRANCH 5 13 BRANCH 9 22 ATOM 22 O LIG 1 1.191 -2.577 2.802 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 0.702 -1.923 3.343 0.00 0.00 +0.210 HD ENDBRANCH 9 22 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 -1.181 0.219 1.053 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 -1.490 -0.473 2.401 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -0.675 -0.543 3.324 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -2.741 -0.992 2.548 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -2.950 -1.507 3.393 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -3.400 -1.051 1.780 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 -1.841 1.602 0.972 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 -3.322 1.552 0.675 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -4.259 1.890 1.657 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -5.629 1.819 1.384 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -6.099 1.413 0.125 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -5.150 1.084 -0.855 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -3.779 1.154 -0.587 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 -7.542 1.338 -0.159 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -8.385 2.437 0.079 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -9.755 2.366 -0.189 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -10.306 1.193 -0.699 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -9.489 0.092 -0.942 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -8.119 0.165 -0.674 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10