REMARK Name = BDB022383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.784 -0.884 -0.117 0.00 0.00 +0.134 A ATOM 2 C LIG 1 -1.977 -1.991 -0.696 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -2.364 -3.291 -0.387 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.606 -4.352 -0.897 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.479 -4.107 -1.693 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.081 -2.802 -2.000 0.00 0.00 +0.033 A ATOM 7 N LIG 1 -3.518 -3.488 0.409 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -3.966 -4.832 0.731 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -4.270 -2.402 0.860 0.00 0.00 +0.350 A ATOM 10 O LIG 1 -5.299 -2.576 1.511 0.00 0.00 -0.244 OA ATOM 11 C LIG 1 -0.871 -1.752 -1.524 0.00 0.00 +0.036 A ATOM 12 N LIG 1 -3.844 -1.131 0.584 0.00 0.00 -0.178 NA ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.368 0.424 -0.333 0.00 0.00 -0.319 N ATOM 14 H LIG 1 -1.358 0.507 -0.394 0.00 0.00 +0.148 HD BRANCH 13 16 ATOM 15 C LIG 1 -4.362 1.819 0.200 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -2.874 1.572 0.448 0.00 0.00 +0.136 C BRANCH 16 17 ATOM 17 C LIG 1 -2.466 1.504 1.922 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -1.246 0.976 2.207 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -0.906 0.928 3.509 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -1.693 1.419 4.522 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -2.882 1.982 4.129 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -3.281 2.054 2.846 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 1.044 -2.593 -2.821 0.00 0.00 -0.298 N ATOM 24 H LIG 1 1.555 -3.444 -3.034 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 1.918 -1.472 -2.860 0.00 0.00 +0.147 A ATOM 26 C LIG 1 2.881 -1.399 -3.854 0.00 0.00 +0.099 A ATOM 27 CL LIG 1 3.126 -2.632 -5.027 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 3.663 -0.272 -3.851 0.00 0.00 +0.137 A ATOM 29 N LIG 1 3.534 0.723 -2.951 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 2.585 0.593 -2.010 0.00 0.00 +0.220 A ATOM 31 N LIG 1 1.778 -0.478 -1.954 0.00 0.00 -0.198 NA BRANCH 30 32 ATOM 32 N LIG 1 2.416 1.609 -1.092 0.00 0.00 -0.295 N ATOM 33 C LIG 1 3.501 2.592 -0.994 0.00 0.00 +0.139 C ATOM 34 C LIG 1 3.300 3.481 0.249 0.00 0.00 +0.133 C ATOM 35 C LIG 1 4.404 4.524 0.362 0.00 0.00 +0.039 C ATOM 36 O LIG 1 3.314 2.706 1.460 0.00 0.00 -0.371 OA ATOM 37 C LIG 1 2.540 1.492 1.392 0.00 0.00 +0.133 C ATOM 38 C LIG 1 3.495 0.312 1.554 0.00 0.00 +0.039 C ATOM 39 C LIG 1 1.652 1.355 0.134 0.00 0.00 +0.139 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 6