REMARK Name = BDB050102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.987 -1.026 1.054 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -3.332 -1.592 2.422 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -4.843 -1.848 2.649 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -5.638 -0.731 2.087 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -5.288 0.151 2.458 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -5.442 -0.737 0.612 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -6.016 -2.053 0.016 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -5.406 -3.248 0.622 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -5.288 -4.470 -0.020 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -5.000 -5.508 0.579 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -5.515 -4.491 -1.510 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -5.302 -3.219 2.082 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.979 -0.584 0.246 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.177 -1.092 0.031 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.764 -0.517 1.230 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.594 -0.495 1.559 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.552 -1.044 0.694 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -1.114 -1.654 -0.490 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.245 -1.683 -0.817 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.495 -1.179 -0.321 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 3.105 0.108 -0.457 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.530 -0.067 -0.971 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 5.396 -0.849 0.015 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 6.736 -0.990 -0.458 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 7.533 0.181 -0.255 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 9.928 0.976 -0.381 0.00 0.00 +0.125 A ATOM 27 C LIG 1 9.000 -0.075 -0.534 0.00 0.00 +0.020 A ATOM 28 C LIG 1 9.461 -1.339 -0.937 0.00 0.00 +0.009 A ATOM 29 C LIG 1 10.814 -1.559 -1.183 0.00 0.00 +0.001 A ATOM 30 C LIG 1 11.725 -0.520 -1.029 0.00 0.00 +0.004 A ATOM 31 C LIG 1 11.285 0.744 -0.630 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 10.309 3.257 0.207 0.00 0.00 +0.277 C ATOM 33 O LIG 1 9.402 2.180 0.011 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -3.754 -0.021 -1.115 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -3.334 1.303 -1.231 0.00 0.00 -0.290 N ATOM 36 O LIG 1 -3.999 -0.741 -2.084 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.953 1.766 -2.551 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -3.225 3.161 -3.054 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.002 2.007 -3.608 0.00 0.00 +0.024 C ENDBRANCH 35 37 BRANCH 35 40 ATOM 40 C LIG 1 -2.961 2.163 -0.097 0.00 0.00 +0.145 C BRANCH 40 41 ATOM 41 C LIG 1 -4.129 2.652 0.740 0.00 0.00 -0.010 A ATOM 42 C LIG 1 -3.996 2.917 2.121 0.00 0.00 +0.064 A ATOM 43 CL LIG 1 -2.463 2.698 2.905 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -5.101 3.373 2.862 0.00 0.00 +0.060 A ATOM 45 CL LIG 1 -5.017 3.684 4.563 0.00 0.00 -0.082 Cl ATOM 46 C LIG 1 -6.330 3.589 2.237 0.00 0.00 +0.021 A ATOM 47 C LIG 1 -6.462 3.369 0.871 0.00 0.00 +0.002 A ATOM 48 C LIG 1 -5.372 2.915 0.130 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 13 34 TORSDOF 13