REMARK Name = BDB029059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.205 0.791 -1.355 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.144 -0.526 -1.459 0.00 0.00 +0.152 A ATOM 3 C LIG 1 -1.387 -0.690 -0.898 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.973 -2.013 -0.923 0.00 0.00 +0.266 A ATOM 5 N LIG 1 -1.168 -2.979 -1.555 0.00 0.00 -0.265 N ATOM 6 C LIG 1 0.084 -2.642 -2.066 0.00 0.00 +0.300 A ATOM 7 C LIG 1 -1.704 -4.326 -1.632 0.00 0.00 +0.157 C ATOM 8 O LIG 1 -3.071 -2.255 -0.429 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -1.817 0.579 -0.421 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.634 -1.468 -2.031 0.00 0.00 -0.178 NA ATOM 11 C LIG 1 -0.804 1.476 -0.723 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.039 0.978 0.256 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.770 2.087 -0.192 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.955 2.490 0.449 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.404 1.761 1.558 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.671 0.653 2.007 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.214 -0.248 3.378 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.497 0.263 1.365 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.651 3.685 -0.118 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.205 4.288 -1.087 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.807 4.093 0.476 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.286 4.903 0.110 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.181 3.607 1.284 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.558 2.117 2.219 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.682 1.474 2.945 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 O LIG 1 0.803 -3.621 -2.652 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 0.381 -4.487 -2.653 0.00 0.00 +0.295 HD ENDBRANCH 6 26 BRANCH 1 28 ATOM 28 C LIG 1 1.433 1.372 -1.867 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 3.025 -0.011 -0.650 0.00 0.00 -0.283 N ATOM 30 H LIG 1 2.507 -0.766 -1.107 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 2.565 1.278 -0.864 0.00 0.00 +0.237 C ATOM 32 O LIG 1 3.011 2.296 -0.338 0.00 0.00 -0.274 OA BRANCH 29 38 ATOM 33 C LIG 1 5.918 -0.016 1.698 0.00 0.00 +0.216 A ATOM 34 N LIG 1 6.179 -1.329 1.864 0.00 0.00 -0.220 NA ATOM 35 C LIG 1 5.381 -2.185 1.189 0.00 0.00 +0.136 A ATOM 36 C LIG 1 4.340 -1.790 0.360 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 3.402 -3.001 -0.429 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 4.085 -0.421 0.202 0.00 0.00 +0.058 A ATOM 39 C LIG 1 4.901 0.478 0.892 0.00 0.00 +0.092 A BRANCH 33 41 ATOM 40 C LIG 1 7.709 0.352 3.163 0.00 0.00 +0.279 C ATOM 41 O LIG 1 6.690 0.925 2.350 0.00 0.00 -0.480 OA ENDBRANCH 33 41 ENDBRANCH 29 38 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 8