REMARK Name = BDB052386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.143 1.021 -0.709 0.00 0.00 +0.107 C ATOM 2 C LIG 1 0.119 2.294 -1.525 0.00 0.00 +0.033 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.625 -0.200 -1.484 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -1.182 -1.274 -0.759 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.651 -2.421 -1.399 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -1.555 -2.507 -2.787 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -1.001 -1.461 -3.525 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.541 -0.313 -2.878 0.00 0.00 +0.006 A BRANCH 5 9 ATOM 9 O LIG 1 -2.229 -3.504 -0.794 0.00 0.00 -0.486 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.320 -3.514 0.638 0.00 0.00 +0.287 C BRANCH 10 11 ATOM 11 C LIG 1 -3.399 -2.637 1.171 0.00 0.00 +0.117 A ATOM 12 N LIG 1 -3.136 -1.651 2.101 0.00 0.00 -0.211 NA ATOM 13 C LIG 1 -4.303 -1.060 2.283 0.00 0.00 +0.227 A ATOM 14 O LIG 1 -5.321 -1.599 1.541 0.00 0.00 -0.443 OA ATOM 15 C LIG 1 -4.730 -2.597 0.831 0.00 0.00 +0.224 A BRANCH 13 16 ATOM 16 C LIG 1 -4.629 0.101 3.106 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -5.955 0.462 3.389 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -6.237 1.589 4.170 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -5.194 2.366 4.670 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -5.545 3.751 5.625 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.872 2.026 4.398 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -3.592 0.895 3.623 0.00 0.00 +0.014 A ENDBRANCH 13 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 ENDBRANCH 1 3 BRANCH 1 24 ATOM 23 C LIG 1 2.266 0.376 -0.302 0.00 0.00 +0.409 C ATOM 24 N LIG 1 0.998 0.684 0.163 0.00 0.00 -0.250 N ATOM 25 O LIG 1 3.224 0.316 0.467 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 O LIG 1 2.326 0.189 -1.671 0.00 0.00 -0.411 OA BRANCH 26 32 ATOM 27 C LIG 1 5.852 0.108 -2.777 0.00 0.00 +0.159 A ATOM 28 C LIG 1 5.886 -1.195 -3.292 0.00 0.00 +0.165 A ATOM 29 F LIG 1 7.013 -1.674 -3.841 0.00 0.00 -0.202 F ATOM 30 C LIG 1 4.765 -2.023 -3.261 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.582 -1.553 -2.703 0.00 0.00 +0.049 A ATOM 32 C LIG 1 3.551 -0.265 -2.171 0.00 0.00 +0.137 A ATOM 33 C LIG 1 4.664 0.579 -2.216 0.00 0.00 +0.095 A BRANCH 27 35 ATOM 34 C LIG 1 7.016 2.154 -2.406 0.00 0.00 +0.277 C ATOM 35 O LIG 1 7.019 0.815 -2.883 0.00 0.00 -0.492 OA ENDBRANCH 27 35 ENDBRANCH 26 32 ENDBRANCH 23 26 BRANCH 24 36 ATOM 36 C LIG 1 0.801 0.754 1.611 0.00 0.00 +0.232 C BRANCH 36 37 ATOM 37 C LIG 1 1.222 2.096 2.187 0.00 0.00 +0.322 C ATOM 38 O LIG 1 0.449 2.861 2.748 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 2.544 2.361 2.055 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 3.044 1.627 1.622 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 12