REMARK Name = BDB012730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.604 -1.083 0.579 0.00 0.00 -0.363 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.075 -2.430 1.698 0.00 0.00 +0.040 C ATOM 3 C LIG 1 -0.815 -1.238 0.778 0.00 0.00 +0.136 C BRANCH 3 4 ATOM 4 C LIG 1 -1.445 -1.444 -0.608 0.00 0.00 +0.156 C BRANCH 4 5 ATOM 5 N LIG 1 -2.888 -1.462 -0.602 0.00 0.00 -0.312 N ATOM 6 C LIG 1 -3.710 -0.395 -0.385 0.00 0.00 +0.166 A ATOM 7 C LIG 1 -4.987 -0.906 -0.481 0.00 0.00 +0.139 A ATOM 8 C LIG 1 -6.070 0.018 -0.279 0.00 0.00 +0.116 A ATOM 9 N LIG 1 -5.660 1.316 -0.029 0.00 0.00 -0.320 N ATOM 10 H LIG 1 -6.382 1.992 0.162 0.00 0.00 +0.169 HD ATOM 11 C LIG 1 -4.333 1.697 0.044 0.00 0.00 +0.193 A ATOM 12 S LIG 1 -7.656 -0.452 -0.342 0.00 0.00 -0.030 S ATOM 13 N LIG 1 -4.968 -2.249 -0.758 0.00 0.00 -0.231 NA ATOM 14 N LIG 1 -3.328 0.879 -0.124 0.00 0.00 -0.197 NA ATOM 15 C LIG 1 -3.687 -2.551 -0.835 0.00 0.00 +0.201 A BRANCH 11 16 ATOM 16 N LIG 1 -4.102 3.009 0.302 0.00 0.00 -0.329 N ATOM 17 H LIG 1 -4.748 3.667 -0.115 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -3.134 3.262 0.127 0.00 0.00 +0.145 HD ENDBRANCH 11 16 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 1.251 -0.412 1.677 0.00 0.00 +0.287 C BRANCH 19 20 ATOM 20 P LIG 1 2.923 -0.007 1.122 0.00 0.00 +0.364 P ATOM 21 O LIG 1 3.882 0.281 2.228 0.00 0.00 -0.256 OA BRANCH 20 22 ATOM 22 O LIG 1 3.296 -1.271 0.195 0.00 0.00 -0.322 OA ATOM 23 H LIG 1 2.501 -1.788 -0.052 0.00 0.00 +0.220 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 O LIG 1 2.707 1.150 0.053 0.00 0.00 -0.206 OA BRANCH 24 25 ATOM 25 P LIG 1 3.845 1.979 -0.673 0.00 0.00 +0.490 P ATOM 26 O LIG 1 4.701 2.873 0.163 0.00 0.00 -0.227 OA BRANCH 25 27 ATOM 27 O LIG 1 2.979 2.862 -1.704 0.00 0.00 -0.302 OA ATOM 28 H LIG 1 3.450 3.684 -1.933 0.00 0.00 +0.222 HD ENDBRANCH 25 27 BRANCH 25 29 ATOM 29 O LIG 1 4.625 1.010 -1.654 0.00 0.00 -0.186 OA BRANCH 29 30 ATOM 30 P LIG 1 6.107 0.541 -1.341 0.00 0.00 +0.481 P ATOM 31 O LIG 1 6.340 -0.321 -0.154 0.00 0.00 -0.227 OA BRANCH 30 32 ATOM 32 O LIG 1 6.596 -0.138 -2.703 0.00 0.00 -0.302 OA ATOM 33 H LIG 1 7.423 -0.633 -2.557 0.00 0.00 +0.222 HD ENDBRANCH 30 32 BRANCH 30 34 ATOM 34 O LIG 1 6.967 1.887 -1.336 0.00 0.00 -0.302 OA ATOM 35 H LIG 1 6.883 2.355 -0.478 0.00 0.00 +0.222 HD ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14