REMARK Name = BDB050090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.811 0.448 -2.133 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.792 1.480 -3.241 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -4.173 2.135 -3.508 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -5.239 1.103 -3.469 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -4.986 0.334 -4.088 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -5.317 0.584 -2.075 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -5.758 1.727 -1.121 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -4.820 2.863 -1.170 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -4.492 3.685 -0.103 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -3.857 4.732 -0.269 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 -4.475 3.304 -2.526 0.00 0.00 +0.126 C ATOM 12 C LIG 1 -3.986 0.025 -1.618 0.00 0.00 +0.037 C ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 1.037 -0.693 -0.645 0.00 0.00 +0.121 A ATOM 14 C LIG 1 0.575 -1.196 -1.864 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -0.682 -0.833 -2.356 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -1.498 0.030 -1.623 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -1.039 0.526 -0.398 0.00 0.00 +0.012 A ATOM 18 C LIG 1 0.223 0.168 0.089 0.00 0.00 +0.046 A BRANCH 13 19 ATOM 19 O LIG 1 2.288 -1.120 -0.286 0.00 0.00 -0.492 OA BRANCH 19 20 ATOM 20 C LIG 1 2.843 -0.561 0.904 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 4.263 -1.084 1.087 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 5.169 -0.701 -0.079 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 6.516 -1.105 0.164 0.00 0.00 -0.375 OA BRANCH 23 24 ATOM 24 C LIG 1 7.255 -0.147 0.929 0.00 0.00 +0.198 C BRANCH 24 26 ATOM 25 C LIG 1 9.558 0.235 1.892 0.00 0.00 +0.125 A ATOM 26 C LIG 1 8.712 -0.534 1.068 0.00 0.00 +0.020 A ATOM 27 C LIG 1 9.251 -1.628 0.371 0.00 0.00 +0.009 A ATOM 28 C LIG 1 10.600 -1.958 0.492 0.00 0.00 +0.001 A ATOM 29 C LIG 1 11.429 -1.196 1.308 0.00 0.00 +0.004 A ATOM 30 C LIG 1 10.911 -0.103 2.006 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 9.775 2.061 3.413 0.00 0.00 +0.277 C ATOM 32 O LIG 1 8.964 1.294 2.532 0.00 0.00 -0.495 OA ENDBRANCH 25 32 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 1 16 BRANCH 12 33 ATOM 33 C LIG 1 -4.063 -0.939 -0.491 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -4.046 -2.287 -0.808 0.00 0.00 -0.296 N ATOM 35 C LIG 1 -3.913 -2.819 -2.159 0.00 0.00 +0.132 C ATOM 36 O LIG 1 -4.175 -0.496 0.650 0.00 0.00 -0.270 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.007 -3.258 0.286 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -2.639 -3.873 0.476 0.00 0.00 -0.012 A ATOM 39 C LIG 1 -2.317 -5.178 0.071 0.00 0.00 +0.046 A ATOM 40 CL LIG 1 -3.470 -6.227 -0.676 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 -1.025 -5.685 0.260 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -0.040 -4.897 0.854 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -0.345 -3.603 1.262 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -1.631 -3.094 1.074 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 12 33 BRANCH 9 45 ATOM 45 C LIG 1 -4.908 3.279 1.307 0.00 0.00 +0.138 C BRANCH 45 46 ATOM 46 C LIG 1 -6.210 3.935 1.664 0.00 0.00 -0.001 A ATOM 47 S LIG 1 -7.633 3.004 1.864 0.00 0.00 -0.101 S ATOM 48 C LIG 1 -8.567 4.389 2.231 0.00 0.00 +0.045 A ATOM 49 C LIG 1 -7.810 5.540 2.223 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -6.448 5.278 1.898 0.00 0.00 +0.011 A ENDBRANCH 45 46 ENDBRANCH 9 45 TORSDOF 14