REMARK Name = BDB008223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.486 -0.161 -0.282 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.984 -0.286 -0.050 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.796 -0.835 -0.464 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.769 -1.728 -0.950 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.030 0.809 0.516 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.276 -1.123 -0.324 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 -4.384 -0.306 0.204 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -4.103 0.571 0.639 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.713 -0.650 0.185 0.00 0.00 +0.216 C ATOM 10 O LIG 1 -6.129 -1.706 -0.279 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.626 0.410 0.797 0.00 0.00 +0.069 C ATOM 12 C LIG 1 -6.632 1.673 -0.063 0.00 0.00 +0.017 C ATOM 13 C LIG 1 -8.047 -0.122 0.967 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 15 ATOM 14 C LIG 1 -3.540 -0.087 -2.680 0.00 0.00 +0.006 C ATOM 15 C LIG 1 -3.429 -1.363 -1.849 0.00 0.00 +0.032 C ENDBRANCH 6 15 BRANCH 6 16 ATOM 16 C LIG 1 -3.173 -2.486 0.410 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -3.029 -2.377 1.925 0.00 0.00 +0.006 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.432 -0.726 -1.359 0.00 0.00 +0.234 C ATOM 19 N LIG 1 2.498 0.083 -1.666 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.520 1.033 -1.320 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.253 -1.833 -1.867 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 3.530 -0.305 -2.614 0.00 0.00 +0.100 C ATOM 23 C LIG 1 3.092 -0.009 -4.050 0.00 0.00 +0.033 C BRANCH 22 24 ATOM 24 C LIG 1 4.828 0.369 -2.208 0.00 0.00 -0.027 A ATOM 25 C LIG 1 5.740 -0.332 -1.400 0.00 0.00 +0.005 A ATOM 26 C LIG 1 6.923 0.269 -0.966 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.207 1.584 -1.325 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.310 2.298 -2.115 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.125 1.698 -2.550 0.00 0.00 +0.005 A ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 C LIG 1 1.024 -0.410 1.136 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 2.229 0.463 1.496 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 2.632 0.291 2.962 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 N LIG 1 3.794 1.122 3.243 0.00 0.00 -0.356 N ATOM 34 H LIG 1 4.463 1.135 2.481 0.00 0.00 +0.162 HD BRANCH 33 35 ATOM 35 C LIG 1 4.374 1.199 4.461 0.00 0.00 +0.188 C ATOM 36 N LIG 1 5.616 1.466 4.650 0.00 0.00 -0.269 NA ATOM 37 H LIG 1 6.077 1.605 3.750 0.00 0.00 +0.190 HD BRANCH 35 38 ATOM 38 N LIG 1 3.576 1.002 5.525 0.00 0.00 -0.370 N ATOM 39 H LIG 1 2.723 1.542 5.476 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 4.089 1.229 6.371 0.00 0.00 +0.159 HD ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 15