REMARK Name = BDB054621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.455 -0.669 0.611 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -3.400 0.038 -0.144 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -4.623 -0.544 -0.491 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -4.942 -1.832 -0.058 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -4.013 -2.541 0.703 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.779 -1.966 1.032 0.00 0.00 +0.011 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.112 -0.077 0.957 0.00 0.00 +0.042 C BRANCH 7 8 ATOM 8 C LIG 1 -0.119 -0.206 -0.197 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 1.230 0.404 0.163 0.00 0.00 +0.234 C BRANCH 9 10 ATOM 10 O LIG 1 2.103 0.253 -0.964 0.00 0.00 -0.449 OA BRANCH 10 13 ATOM 11 N LIG 1 4.123 0.597 -1.909 0.00 0.00 -0.155 N ATOM 12 H LIG 1 3.715 0.141 -2.717 0.00 0.00 +0.180 HD ATOM 13 C LIG 1 3.344 0.768 -0.778 0.00 0.00 +0.419 C ATOM 14 O LIG 1 3.742 1.276 0.256 0.00 0.00 -0.225 OA BRANCH 11 15 ATOM 15 S LIG 1 5.604 1.277 -2.152 0.00 0.00 +0.048 S ATOM 16 O LIG 1 5.997 0.850 -3.479 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 5.535 2.681 -1.817 0.00 0.00 -0.155 OA BRANCH 15 18 ATOM 18 C LIG 1 6.640 0.419 -0.967 0.00 0.00 +0.189 C BRANCH 18 19 ATOM 19 C LIG 1 8.098 0.846 -1.101 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C LIG 1 8.984 0.115 -0.093 0.00 0.00 +0.001 C BRANCH 20 22 ATOM 21 C LIG 1 11.330 -0.184 0.776 0.00 0.00 +0.004 C ATOM 22 C LIG 1 10.445 0.544 -0.223 0.00 0.00 -0.003 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 O LIG 1 -6.169 -2.279 -0.464 0.00 0.00 -0.490 OA BRANCH 23 24 ATOM 24 C LIG 1 -6.640 -3.528 0.040 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 -6.212 -4.687 -0.861 0.00 0.00 +0.200 C BRANCH 25 26 ATOM 26 O LIG 1 -6.596 -5.954 -0.327 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -7.959 -6.273 -0.575 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 -3.081 1.283 -0.632 0.00 0.00 -0.436 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.734 2.368 -0.055 0.00 0.00 +0.239 A ATOM 30 C LIG 1 -3.657 3.592 -0.716 0.00 0.00 +0.103 A ATOM 31 CL LIG 1 -2.821 3.788 -2.208 0.00 0.00 -0.078 Cl ATOM 32 C LIG 1 -4.282 4.696 -0.137 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -4.963 4.552 1.078 0.00 0.00 +0.074 A ATOM 34 C LIG 1 -4.968 3.296 1.669 0.00 0.00 +0.127 A ATOM 35 N LIG 1 -4.370 2.208 1.135 0.00 0.00 -0.219 NA BRANCH 33 36 ATOM 36 C LIG 1 -5.633 5.705 1.760 0.00 0.00 +0.419 C ATOM 37 F LIG 1 -6.760 5.343 2.432 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -4.824 6.302 2.675 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -6.013 6.686 0.896 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 17