REMARK Name = BDB028973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.092 -3.450 3.851 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.701 -2.147 3.358 0.00 0.00 -0.302 N ATOM 3 C LIG 1 4.577 -1.493 2.482 0.00 0.00 +0.263 A ATOM 4 O LIG 1 5.652 -1.961 2.120 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 4.085 -0.202 2.046 0.00 0.00 +0.091 A ATOM 6 C LIG 1 4.571 0.798 1.158 0.00 0.00 +0.014 A ATOM 7 C LIG 1 3.617 1.804 1.139 0.00 0.00 +0.097 A ATOM 8 N LIG 1 2.583 1.437 1.968 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.865 0.222 2.527 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.037 -0.428 3.375 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.494 -1.584 3.751 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 5.792 0.862 0.373 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.744 1.210 -0.985 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.912 1.279 -1.765 0.00 0.00 +0.080 A ATOM 15 C LIG 1 8.144 0.989 -1.164 0.00 0.00 +0.147 A ATOM 16 C LIG 1 8.191 0.642 0.194 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 9.707 0.291 0.947 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 7.027 0.580 0.959 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.739 1.667 -3.197 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.640 1.966 -3.652 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.843 1.683 -3.994 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.763 1.471 -3.619 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.747 1.965 -4.959 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 9.314 1.042 -1.886 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 10.038 0.794 -1.277 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.361 2.197 2.180 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.110 1.592 1.555 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.319 0.758 0.471 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.279 0.575 0.194 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.997 1.929 1.980 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -0.642 0.063 -0.306 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -0.186 -0.738 -1.355 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.493 -0.904 -1.716 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -1.120 -1.419 -2.109 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -2.454 -1.355 -1.894 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -2.916 -0.575 -0.890 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -2.019 0.128 -0.077 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -4.284 -0.526 -0.671 0.00 0.00 -0.312 N ATOM 39 C LIG 1 -4.904 0.669 -0.087 0.00 0.00 +0.128 C ATOM 40 C LIG 1 -6.327 0.989 -0.652 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -6.215 1.649 -2.042 0.00 0.00 +0.029 C ATOM 42 C LIG 1 -6.991 2.017 0.289 0.00 0.00 +0.029 C ATOM 43 N LIG 1 -7.249 -0.162 -0.771 0.00 0.00 -0.303 NA ATOM 44 H LIG 1 -7.875 -0.203 0.032 0.00 0.00 +0.123 HD ATOM 45 C LIG 1 -6.583 -1.476 -0.937 0.00 0.00 +0.030 C ATOM 46 C LIG 1 -7.444 -2.268 -1.937 0.00 0.00 +0.029 C ATOM 47 C LIG 1 -6.606 -2.224 0.414 0.00 0.00 +0.029 C ATOM 48 C LIG 1 -5.125 -1.412 -1.482 0.00 0.00 +0.128 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7