REMARK Name = BDB056996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.562 0.227 -0.181 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.000 -1.025 -0.256 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.620 -1.250 0.160 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.568 -2.738 0.487 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.569 -3.346 -0.496 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.658 -2.274 -0.610 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.925 1.181 0.281 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.361 -0.912 -0.982 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.679 -0.714 -0.673 0.00 0.00 -0.310 N ATOM 10 H LIG 1 2.234 -0.441 -1.475 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.024 -0.898 -2.168 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.207 -0.418 0.639 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.708 -0.333 0.607 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.485 -1.499 0.601 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.880 -1.424 0.547 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.524 -0.181 0.490 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.747 0.984 0.487 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.352 0.910 0.540 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.983 -0.092 0.444 0.00 0.00 +0.042 A ATOM 20 C LIG 1 8.873 0.525 1.313 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.541 1.248 2.571 0.00 0.00 +0.067 C ATOM 22 N LIG 1 10.209 0.437 0.947 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 10.315 -0.238 -0.175 0.00 0.00 +0.156 A ATOM 24 S LIG 1 8.852 -0.804 -0.858 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -2.058 -4.586 -0.010 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.552 -4.424 0.813 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -4.027 0.410 -0.655 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -5.217 0.458 1.504 0.00 0.00 +0.213 C ATOM 29 N LIG 1 -4.691 1.141 0.429 0.00 0.00 -0.304 N ATOM 30 H LIG 1 -4.298 2.053 0.638 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -5.292 -0.766 1.558 0.00 0.00 -0.276 OA BRANCH 28 33 ATOM 32 C LIG 1 -6.832 2.249 2.209 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -5.686 1.349 2.634 0.00 0.00 +0.092 C ENDBRANCH 28 33 ENDBRANCH 27 29 BRANCH 27 34 ATOM 34 C LIG 1 -4.153 1.147 -2.026 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -3.487 0.318 -3.141 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -3.518 2.550 -2.022 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -5.649 1.297 -2.385 0.00 0.00 +0.013 C ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 9