REMARK Name = BDB054622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.713 1.177 0.438 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.374 -0.030 0.175 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -3.677 -0.040 -0.327 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -4.351 1.159 -0.549 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.724 2.364 -0.243 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.409 2.375 0.236 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.285 1.196 0.922 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 0.698 0.915 -0.209 0.00 0.00 +0.102 C BRANCH 8 11 ATOM 9 N LIG 1 2.320 -0.615 0.779 0.00 0.00 -0.176 N ATOM 10 H LIG 1 1.628 -1.345 0.647 0.00 0.00 +0.178 HD ATOM 11 C LIG 1 2.075 0.698 0.358 0.00 0.00 +0.233 C ATOM 12 O LIG 1 2.895 1.604 0.424 0.00 0.00 -0.274 OA BRANCH 9 13 ATOM 13 S LIG 1 3.644 -1.167 1.582 0.00 0.00 +0.111 S ATOM 14 O LIG 1 4.348 -0.114 2.264 0.00 0.00 -0.138 OA ATOM 15 O LIG 1 3.223 -2.361 2.272 0.00 0.00 -0.138 OA BRANCH 13 16 ATOM 16 N LIG 1 4.588 -1.707 0.307 0.00 0.00 -0.177 NA ATOM 17 H LIG 1 5.280 -2.353 0.701 0.00 0.00 +0.149 HD BRANCH 16 18 ATOM 18 C LIG 1 5.226 -0.672 -0.539 0.00 0.00 +0.107 C BRANCH 18 19 ATOM 19 C LIG 1 5.933 -1.378 -1.698 0.00 0.00 +0.017 C BRANCH 19 20 ATOM 20 C LIG 1 6.533 -0.412 -2.725 0.00 0.00 +0.001 C BRANCH 20 22 ATOM 21 C LIG 1 8.300 0.705 -1.242 0.00 0.00 +0.004 C ATOM 22 C LIG 1 8.010 -0.076 -2.513 0.00 0.00 -0.003 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 O LIG 1 -5.631 1.036 -1.006 0.00 0.00 -0.490 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.114 2.055 -1.892 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 -7.223 2.871 -1.221 0.00 0.00 +0.200 C BRANCH 25 26 ATOM 26 O LIG 1 -6.714 3.975 -0.465 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -6.490 5.135 -1.256 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 BRANCH 2 28 ATOM 28 O LIG 1 -1.681 -1.211 0.314 0.00 0.00 -0.436 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.051 -2.044 1.375 0.00 0.00 +0.239 A ATOM 30 C LIG 1 -1.347 -3.237 1.522 0.00 0.00 +0.103 A ATOM 31 CL LIG 1 -0.048 -3.672 0.476 0.00 0.00 -0.078 Cl ATOM 32 C LIG 1 -1.704 -4.089 2.565 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -2.738 -3.727 3.437 0.00 0.00 +0.074 A ATOM 34 C LIG 1 -3.369 -2.510 3.218 0.00 0.00 +0.127 A ATOM 35 N LIG 1 -3.045 -1.663 2.215 0.00 0.00 -0.219 NA BRANCH 33 36 ATOM 36 C LIG 1 -3.178 -4.626 4.553 0.00 0.00 +0.419 C ATOM 37 F LIG 1 -3.983 -4.010 5.458 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.132 -5.129 5.264 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.878 -5.702 4.101 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 16