REMARK Name = BDB043562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.038 -0.546 0.535 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.256 0.871 0.150 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.041 1.718 0.182 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.750 1.508 1.515 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.076 0.034 1.802 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.987 -0.147 3.343 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.096 -0.984 1.209 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.288 -2.186 1.420 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.911 1.013 -1.225 0.00 0.00 -0.024 A ATOM 10 C LIG 1 -2.161 1.641 -1.342 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -2.749 1.808 -2.594 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -3.941 2.417 -2.662 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -2.111 1.356 -3.745 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -2.837 1.558 -5.292 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -0.868 0.733 -3.648 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -0.272 0.562 -2.396 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 0.843 3.211 -0.057 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -0.070 3.974 0.686 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -0.204 5.343 0.446 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -1.328 6.262 1.369 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.571 5.970 -0.523 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.485 5.225 -1.263 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.623 3.857 -1.028 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.154 -1.529 0.318 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 -0.761 -2.474 -0.812 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -1.578 -2.520 -2.080 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -1.557 -3.710 -1.170 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -1.526 -2.275 1.613 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 -3.293 -2.513 1.826 0.00 0.00 -0.024 S ATOM 30 O LIG 1 -3.961 -2.279 0.557 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 -3.468 -3.793 2.492 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 -5.399 -1.300 3.079 0.00 0.00 +0.035 C ATOM 33 C LIG 1 -3.862 -1.216 2.994 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -3.277 -1.461 4.399 0.00 0.00 +0.035 C ATOM 35 C LIG 1 -3.458 0.176 2.483 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 3.519 -0.351 1.391 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 C LIG 1 3.793 -0.293 -0.069 0.00 0.00 +0.197 A ATOM 38 O LIG 1 3.826 -1.484 -0.734 0.00 0.00 -0.444 OA ATOM 39 C LIG 1 4.169 -1.151 -2.018 0.00 0.00 +0.136 A ATOM 40 C LIG 1 4.293 0.217 -2.064 0.00 0.00 +0.156 A ATOM 41 N LIG 1 4.051 0.752 -0.824 0.00 0.00 -0.221 NA BRANCH 39 42 ATOM 42 C LIG 1 4.316 -2.257 -2.990 0.00 0.00 +0.196 C BRANCH 42 43 ATOM 43 C LIG 1 5.566 -2.097 -3.817 0.00 0.00 +0.312 C ATOM 44 O LIG 1 6.172 -1.070 -4.071 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 5.977 -3.266 -4.348 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 6.781 -3.030 -4.855 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12