REMARK Name = BDB003356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.278 -1.530 -0.064 0.00 0.00 +0.120 C ATOM 2 C LIG 1 1.008 -2.820 -0.080 0.00 0.00 +0.211 C ATOM 3 O LIG 1 2.183 -2.908 -0.418 0.00 0.00 -0.285 OA ATOM 4 C LIG 1 0.234 -4.016 0.293 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -1.133 -3.923 0.547 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -1.855 -5.075 0.890 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -1.208 -6.309 0.979 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.160 -6.399 0.724 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -1.841 -2.628 0.458 0.00 0.00 +0.210 C ATOM 10 O LIG 1 -3.051 -2.571 0.663 0.00 0.00 -0.285 OA ATOM 11 C LIG 1 0.882 -5.256 0.381 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -1.042 -1.394 0.135 0.00 0.00 +0.104 C ENDROOT BRANCH 12 13 ATOM 13 N LIG 1 -1.696 -0.138 0.099 0.00 0.00 -0.322 N ATOM 14 C LIG 1 -2.221 0.409 1.389 0.00 0.00 +0.124 C ATOM 15 C LIG 1 -3.736 0.713 1.367 0.00 0.00 +0.124 C ATOM 16 N LIG 1 -4.073 1.649 0.279 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -3.280 1.519 -0.957 0.00 0.00 +0.124 C ATOM 18 C LIG 1 -2.600 0.135 -1.055 0.00 0.00 +0.124 C BRANCH 16 19 ATOM 19 C LIG 1 -5.236 2.402 0.295 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -5.402 3.509 -0.560 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -6.566 4.285 -0.550 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -7.591 3.965 0.324 0.00 0.00 +0.124 A ATOM 23 F LIG 1 -8.708 4.703 0.337 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -7.469 2.889 1.187 0.00 0.00 +0.040 A ATOM 25 C LIG 1 -6.299 2.120 1.171 0.00 0.00 +0.026 A ENDBRANCH 16 19 ENDBRANCH 12 13 BRANCH 1 26 ATOM 26 N LIG 1 0.969 -0.290 -0.296 0.00 0.00 -0.211 N ATOM 27 H LIG 1 0.284 0.471 -0.399 0.00 0.00 +0.174 HD BRANCH 26 28 ATOM 28 S LIG 1 1.953 0.150 1.022 0.00 0.00 +0.073 S ATOM 29 O LIG 1 1.429 1.418 1.487 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 2.107 -0.959 1.940 0.00 0.00 -0.150 OA BRANCH 28 34 ATOM 31 C LIG 1 5.984 0.971 -0.982 0.00 0.00 +0.033 A ATOM 32 C LIG 1 5.047 1.996 -0.831 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.810 1.746 -0.225 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.505 0.461 0.225 0.00 0.00 +0.109 A ATOM 35 C LIG 1 4.438 -0.569 0.098 0.00 0.00 +0.030 A ATOM 36 C LIG 1 5.670 -0.312 -0.510 0.00 0.00 +0.025 A BRANCH 31 39 ATOM 37 C LIG 1 9.167 2.090 -2.671 0.00 0.00 +0.109 C ATOM 38 C LIG 1 7.776 2.299 -2.124 0.00 0.00 +0.214 C ATOM 39 N LIG 1 7.248 1.140 -1.584 0.00 0.00 -0.286 N ATOM 40 H LIG 1 7.832 0.314 -1.622 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 7.246 3.403 -2.166 0.00 0.00 -0.276 OA ENDBRANCH 31 39 ENDBRANCH 28 34 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 6