REMARK Name = BDB001223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.814 1.701 1.620 0.00 0.00 +0.253 C ATOM 2 N LIG 1 0.706 2.355 1.117 0.00 0.00 -0.307 N ATOM 3 H LIG 1 0.571 2.357 0.117 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 1.890 1.390 2.807 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 2.763 3.352 -1.042 0.00 0.00 +0.067 C ATOM 6 C LIG 1 3.246 2.051 -0.507 0.00 0.00 +0.058 A ATOM 7 C LIG 1 2.836 1.389 0.640 0.00 0.00 +0.097 A ATOM 8 S LIG 1 3.791 -0.020 0.854 0.00 0.00 -0.062 S ATOM 9 C LIG 1 4.639 0.305 -0.607 0.00 0.00 +0.109 A ATOM 10 N LIG 1 4.250 1.410 -1.217 0.00 0.00 -0.243 NA BRANCH 9 11 ATOM 11 C LIG 1 5.700 -0.587 -1.121 0.00 0.00 +0.007 A ATOM 12 C LIG 1 6.188 -1.702 -0.419 0.00 0.00 +0.010 A ATOM 13 C LIG 1 7.196 -2.510 -0.959 0.00 0.00 +0.001 A ATOM 14 C LIG 1 7.735 -2.218 -2.208 0.00 0.00 +0.000 A ATOM 15 C LIG 1 7.269 -1.118 -2.921 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.263 -0.311 -2.381 0.00 0.00 +0.010 A ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 17 ATOM 17 C LIG 1 -0.468 2.585 1.928 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 C LIG 1 -1.529 1.557 1.630 0.00 0.00 -0.030 A ATOM 19 C LIG 1 -1.453 0.280 2.193 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -2.422 -0.681 1.894 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -3.482 -0.392 1.030 0.00 0.00 +0.122 A ATOM 22 C LIG 1 -3.556 0.877 0.462 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -2.585 1.844 0.758 0.00 0.00 +0.009 A BRANCH 21 24 ATOM 24 O LIG 1 -4.338 -1.435 0.841 0.00 0.00 -0.475 OA BRANCH 24 25 ATOM 25 C LIG 1 -5.530 -1.327 0.060 0.00 0.00 +0.200 C ATOM 26 C LIG 1 -6.309 -2.625 0.349 0.00 0.00 +0.067 C ATOM 27 C LIG 1 -5.188 -1.330 -1.438 0.00 0.00 +0.067 C BRANCH 25 28 ATOM 28 C LIG 1 -6.486 -0.173 0.418 0.00 0.00 +0.348 C ATOM 29 O LIG 1 -6.997 0.618 -0.362 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -6.746 -0.074 1.739 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -7.332 0.706 1.819 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 8