REMARK Name = BDB054714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.211 0.107 0.215 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.268 -0.164 0.399 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.113 0.300 1.396 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.751 1.176 2.542 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.432 -0.104 1.281 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -3.603 -0.881 0.229 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -2.174 -1.133 -0.696 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -4.904 -1.467 -0.156 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -5.047 -2.472 -1.126 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -6.308 -2.991 -1.449 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -7.462 -2.517 -0.812 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -7.328 -1.525 0.167 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -6.067 -1.010 0.487 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -8.818 -3.093 -1.143 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -8.906 -3.546 -2.426 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.139 -4.151 -0.350 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -9.831 -2.193 -0.998 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 1.155 -1.476 0.388 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 6.103 -1.164 -1.360 0.00 0.00 +0.047 C ATOM 20 C LIG 1 5.097 -0.755 -0.322 0.00 0.00 -0.008 A ATOM 21 C LIG 1 5.464 0.053 0.764 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.509 0.432 1.710 0.00 0.00 +0.047 A ATOM 23 C LIG 1 3.195 -0.033 1.608 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.821 -0.859 0.547 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.776 -1.226 -0.406 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 6.759 0.501 0.808 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 7.415 0.311 2.057 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 7.756 -1.131 2.411 0.00 0.00 +0.343 C ATOM 29 O LIG 1 7.673 -2.122 1.705 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 8.227 -1.243 3.674 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 8.409 -2.203 3.767 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.531 0.809 -1.123 0.00 0.00 +0.057 C BRANCH 32 33 ATOM 33 C LIG 1 -0.106 2.176 -1.252 0.00 0.00 -0.011 A ATOM 34 C LIG 1 0.315 3.236 -0.437 0.00 0.00 +0.129 A ATOM 35 F LIG 1 1.287 3.034 0.464 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -0.259 4.497 -0.531 0.00 0.00 +0.077 A ATOM 37 C LIG 1 -1.272 4.703 -1.455 0.00 0.00 +0.126 A ATOM 38 F LIG 1 -1.835 5.914 -1.556 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -1.713 3.673 -2.280 0.00 0.00 +0.039 A ATOM 40 C LIG 1 -1.130 2.408 -2.181 0.00 0.00 +0.009 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11