REMARK Name = BDB009750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.272 0.006 -1.347 0.00 0.00 -0.284 N ATOM 2 C LIG 1 -0.675 -0.514 -0.332 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.095 0.109 -0.456 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.103 1.600 -0.836 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.729 2.278 -0.928 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.137 2.612 0.454 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.252 1.366 -1.682 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.005 1.850 -2.528 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.808 -2.044 -0.367 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.200 -2.718 -1.540 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.327 -4.108 -1.551 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.067 -4.836 -0.392 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.222 -6.549 -0.407 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.682 -4.187 0.778 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.554 -2.796 0.792 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.963 -0.162 0.773 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.081 -1.007 0.660 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.874 -1.285 1.774 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.235 -2.327 1.614 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.572 -0.728 3.013 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.467 0.111 3.139 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.668 0.391 2.028 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.567 -0.728 -1.532 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 C LIG 1 2.495 -0.397 -0.372 0.00 0.00 +0.100 A ATOM 25 S LIG 1 3.280 -1.665 0.491 0.00 0.00 -0.070 S ATOM 26 C LIG 1 4.000 -0.511 1.546 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.579 0.766 1.175 0.00 0.00 +0.079 A ATOM 28 C LIG 1 4.046 1.874 1.910 0.00 0.00 +0.029 A ATOM 29 C LIG 1 4.915 1.678 2.988 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.321 0.395 3.340 0.00 0.00 +0.001 A ATOM 31 C LIG 1 4.872 -0.721 2.627 0.00 0.00 +0.017 A ATOM 32 N LIG 1 2.716 0.815 0.096 0.00 0.00 -0.242 NA ENDBRANCH 23 24 BRANCH 23 34 ATOM 33 C LIG 1 3.208 -1.668 -3.259 0.00 0.00 +0.006 C ATOM 34 C LIG 1 2.251 -0.534 -2.903 0.00 0.00 +0.026 C ENDBRANCH 23 34 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -0.857 3.600 -1.738 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.865 4.567 -1.183 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -1.714 5.302 -0.222 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.035 4.541 -1.847 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -3.584 5.213 -1.392 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 8