REMARK Name = BDB054618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.493 -0.198 -1.022 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -1.769 -0.002 -0.473 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -2.687 0.877 -1.064 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -2.352 1.544 -2.240 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.088 1.346 -2.800 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.163 0.488 -2.197 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.523 -1.101 -0.367 0.00 0.00 +0.040 C BRANCH 7 8 ATOM 8 C LIG 1 1.287 -0.380 0.748 0.00 0.00 +0.022 C BRANCH 8 9 ATOM 9 C LIG 1 2.243 -1.304 1.499 0.00 0.00 +0.106 C BRANCH 9 10 ATOM 10 N LIG 1 3.378 -1.669 0.633 0.00 0.00 -0.195 NA ATOM 11 H LIG 1 3.147 -2.237 -0.184 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 S LIG 1 4.753 -2.298 1.372 0.00 0.00 +0.029 S ATOM 13 O LIG 1 5.273 -3.263 0.426 0.00 0.00 -0.158 OA ATOM 14 O LIG 1 4.422 -2.675 2.727 0.00 0.00 -0.158 OA BRANCH 12 15 ATOM 15 C LIG 1 5.868 -0.895 1.383 0.00 0.00 +0.185 C BRANCH 15 16 ATOM 16 C LIG 1 5.350 0.283 2.193 0.00 0.00 +0.024 C BRANCH 16 17 ATOM 17 C LIG 1 6.389 1.386 2.425 0.00 0.00 +0.001 C BRANCH 17 19 ATOM 18 C LIG 1 8.150 1.518 0.584 0.00 0.00 +0.004 C ATOM 19 C LIG 1 6.864 2.098 1.155 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 O LIG 1 -3.152 2.414 -2.929 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 -4.485 2.587 -2.447 0.00 0.00 +0.257 C BRANCH 21 22 ATOM 22 C LIG 1 -5.226 3.523 -3.401 0.00 0.00 +0.200 C BRANCH 22 23 ATOM 23 O LIG 1 -6.585 3.723 -3.010 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 -6.733 4.725 -2.013 0.00 0.00 +0.194 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 4 20 BRANCH 2 25 ATOM 25 O LIG 1 -2.083 -0.605 0.723 0.00 0.00 -0.436 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.005 -1.648 0.686 0.00 0.00 +0.239 A ATOM 27 C LIG 1 -3.359 -2.233 1.899 0.00 0.00 +0.103 A ATOM 28 CL LIG 1 -2.707 -1.708 3.404 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 -4.272 -3.286 1.885 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -4.808 -3.727 0.668 0.00 0.00 +0.074 A ATOM 31 C LIG 1 -4.383 -3.091 -0.490 0.00 0.00 +0.127 A ATOM 32 N LIG 1 -3.500 -2.067 -0.508 0.00 0.00 -0.219 NA BRANCH 30 33 ATOM 33 C LIG 1 -5.771 -4.871 0.591 0.00 0.00 +0.419 C ATOM 34 F LIG 1 -5.141 -6.066 0.439 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -6.639 -4.767 -0.452 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.542 -4.990 1.706 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 16