REMARK Name = BDB009896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.422 -0.571 -0.188 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.004 0.796 -0.164 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.563 0.875 -0.063 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -3.116 -0.240 0.840 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.543 -1.648 0.576 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.024 -2.196 -0.778 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.013 -1.601 0.551 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.338 -2.495 1.061 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.384 1.686 0.921 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.312 1.298 2.270 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.262 2.141 3.227 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.757 3.386 2.849 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.463 4.422 4.026 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.682 3.797 1.522 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.114 2.954 0.564 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.363 1.046 -1.352 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -2.857 0.851 -2.641 0.00 0.00 +0.027 A ATOM 18 C LIG 1 -3.671 1.052 -3.756 0.00 0.00 +0.059 A ATOM 19 CL LIG 1 -3.053 0.803 -5.338 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -4.978 1.456 -3.557 0.00 0.00 +0.130 A ATOM 21 N LIG 1 -5.511 1.671 -2.334 0.00 0.00 -0.262 NA ATOM 22 C LIG 1 -4.697 1.466 -1.273 0.00 0.00 +0.114 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.032 -0.774 -0.508 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.938 -0.707 -3.050 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.509 -0.064 -1.793 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.976 -0.466 0.690 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.335 -1.070 0.499 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 3.358 -2.504 0.897 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 4.600 -0.181 1.250 0.00 0.00 +0.034 S ATOM 30 O LIG 1 4.196 0.066 2.618 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 5.843 -0.858 0.947 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 4.638 1.450 0.442 0.00 0.00 +0.148 C ATOM 33 C LIG 1 6.002 1.944 0.044 0.00 0.00 +0.029 C ATOM 34 C LIG 1 5.061 1.410 -1.003 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -3.039 -2.551 1.739 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.577 -3.990 1.729 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.665 -4.786 0.811 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.087 -4.376 2.924 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -1.788 -5.296 2.768 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11