REMARK Name = BDB062043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.239 -1.073 1.292 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.132 -0.572 1.980 0.00 0.00 +0.035 A ATOM 3 C LIG 1 0.127 -0.484 1.358 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.252 -0.914 0.018 0.00 0.00 +0.060 A ATOM 5 C LIG 1 -0.857 -1.452 -0.649 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -2.098 -1.525 -0.017 0.00 0.00 +0.026 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.259 0.076 2.115 0.00 0.00 -0.016 A ATOM 8 C LIG 1 1.815 -0.620 3.199 0.00 0.00 +0.008 A ATOM 9 C LIG 1 2.890 -0.086 3.915 0.00 0.00 +0.001 A ATOM 10 C LIG 1 3.417 1.154 3.559 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.869 1.863 2.493 0.00 0.00 +0.001 A ATOM 12 C LIG 1 1.796 1.328 1.778 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 1 13 ATOM 13 N LIG 1 -3.535 -1.167 1.900 0.00 0.00 -0.192 N BRANCH 13 14 ATOM 14 S LIG 1 -4.364 0.298 2.149 0.00 0.00 +0.075 S ATOM 15 O LIG 1 -5.631 -0.068 2.763 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -3.492 1.245 2.806 0.00 0.00 -0.150 OA BRANCH 14 20 ATOM 17 C LIG 1 -5.201 1.755 -2.097 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -4.053 2.177 -1.418 0.00 0.00 +0.047 A ATOM 19 C LIG 1 -3.793 1.741 -0.118 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -4.683 0.861 0.499 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -5.842 0.444 -0.162 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -6.097 0.891 -1.463 0.00 0.00 +0.047 A BRANCH 17 24 ATOM 23 C LIG 1 -6.461 1.839 -4.113 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -5.330 2.259 -3.362 0.00 0.00 -0.495 OA ENDBRANCH 17 24 ENDBRANCH 14 20 ENDBRANCH 13 14 BRANCH 13 25 ATOM 25 C LIG 1 -3.688 -2.184 2.966 0.00 0.00 +0.251 C BRANCH 25 26 ATOM 26 C LIG 1 -3.467 -1.729 4.390 0.00 0.00 +0.324 C ATOM 27 O LIG 1 -2.420 -1.913 4.998 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 -4.527 -1.110 4.959 0.00 0.00 -0.479 OA ATOM 29 H LIG 1 -5.273 -0.903 4.346 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 13 25 ENDBRANCH 1 13 BRANCH 4 30 ATOM 30 N LIG 1 1.557 -0.919 -0.604 0.00 0.00 -0.192 N BRANCH 30 31 ATOM 31 S LIG 1 1.658 -0.163 -2.126 0.00 0.00 +0.075 S ATOM 32 O LIG 1 1.318 -1.133 -3.147 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 0.963 1.107 -2.058 0.00 0.00 -0.150 OA BRANCH 31 34 ATOM 34 C LIG 1 3.391 0.209 -2.264 0.00 0.00 +0.109 A ATOM 35 C LIG 1 3.922 1.263 -1.516 0.00 0.00 +0.032 A ATOM 36 C LIG 1 5.282 1.574 -1.617 0.00 0.00 +0.047 A ATOM 37 C LIG 1 6.107 0.839 -2.471 0.00 0.00 +0.120 A ATOM 38 C LIG 1 5.560 -0.205 -3.226 0.00 0.00 +0.047 A ATOM 39 C LIG 1 4.203 -0.520 -3.133 0.00 0.00 +0.032 A BRANCH 37 40 ATOM 40 O LIG 1 7.447 1.036 -2.661 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 8.048 2.105 -1.942 0.00 0.00 +0.277 C ENDBRANCH 37 40 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 42 ATOM 42 C LIG 1 2.372 -2.140 -0.377 0.00 0.00 +0.251 C BRANCH 42 43 ATOM 43 C LIG 1 2.313 -3.206 -1.440 0.00 0.00 +0.324 C ATOM 44 O LIG 1 3.236 -3.546 -2.164 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O LIG 1 1.110 -3.807 -1.543 0.00 0.00 -0.479 OA ATOM 46 H LIG 1 1.207 -4.393 -2.324 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 4 30 TORSDOF 15