REMARK Name = BDB041469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.270 -3.845 -1.657 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -0.922 -4.805 -0.795 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.253 -4.011 -3.097 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 2.176 -4.644 -0.705 0.00 0.00 +0.147 A ATOM 5 C LIG 1 1.400 -3.577 -1.145 0.00 0.00 +0.152 A ATOM 6 C LIG 1 1.935 -2.279 -1.159 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.241 -2.016 -0.714 0.00 0.00 +0.032 A ATOM 8 C LIG 1 4.009 -3.111 -0.295 0.00 0.00 +0.027 A ATOM 9 C LIG 1 3.490 -4.411 -0.299 0.00 0.00 +0.049 A BRANCH 7 10 ATOM 10 N LIG 1 3.714 -0.693 -0.716 0.00 0.00 -0.330 N ATOM 11 C LIG 1 2.899 0.213 0.124 0.00 0.00 +0.107 C ATOM 12 C LIG 1 3.613 1.535 0.390 0.00 0.00 +0.050 C ATOM 13 C LIG 1 4.408 1.964 -0.836 0.00 0.00 +0.121 C ATOM 14 C LIG 1 5.495 0.935 -1.160 0.00 0.00 +0.050 C ATOM 15 C LIG 1 5.161 -0.469 -0.656 0.00 0.00 +0.107 C BRANCH 13 16 ATOM 16 O LIG 1 4.976 3.251 -0.570 0.00 0.00 -0.380 OA ATOM 17 C LIG 1 5.442 3.907 -1.742 0.00 0.00 +0.194 C ENDBRANCH 13 16 ENDBRANCH 7 10 BRANCH 4 19 ATOM 18 C LIG 1 1.550 -6.490 0.537 0.00 0.00 +0.277 C ATOM 19 O LIG 1 1.707 -5.925 -0.767 0.00 0.00 -0.493 OA ENDBRANCH 4 19 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 -1.045 -2.382 -1.427 0.00 0.00 -0.181 N ATOM 21 H LIG 1 -1.468 -2.055 -2.286 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 -1.236 -1.774 -0.181 0.00 0.00 +0.263 C ATOM 23 O LIG 1 -0.771 -2.217 0.858 0.00 0.00 -0.269 OA BRANCH 22 24 ATOM 24 C LIG 1 -2.005 -0.495 -0.185 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -2.515 -0.037 1.039 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -3.244 1.164 1.155 0.00 0.00 -0.039 A ATOM 27 C LIG 1 -3.486 1.899 -0.030 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -2.968 1.443 -1.258 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -2.230 0.262 -1.337 0.00 0.00 +0.013 A BRANCH 26 30 ATOM 30 C LIG 1 -3.766 1.602 2.509 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -3.196 2.837 3.170 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -2.905 1.489 3.749 0.00 0.00 +0.009 C ENDBRANCH 26 30 BRANCH 27 33 ATOM 33 C LIG 1 -4.304 3.177 -0.023 0.00 0.00 +0.178 C BRANCH 33 34 ATOM 34 N LIG 1 -5.716 2.945 0.259 0.00 0.00 -0.267 N ATOM 35 N LIG 1 -6.331 3.649 1.234 0.00 0.00 -0.179 NA ATOM 36 C LIG 1 -7.592 3.214 1.195 0.00 0.00 +0.134 A ATOM 37 C LIG 1 -7.798 2.258 0.185 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -6.571 2.117 -0.418 0.00 0.00 +0.108 A ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 9