REMARK Name = BDB005503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.052 0.564 -1.274 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.319 -0.449 -0.632 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.013 -0.120 -0.818 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.342 -0.612 -0.485 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -2.160 0.334 -1.318 0.00 0.00 -0.239 N ATOM 6 C LIG 1 -1.366 1.353 -1.917 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -1.725 2.318 -2.573 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.007 0.984 -1.608 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.240 1.410 -1.905 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.549 0.370 -1.259 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -4.325 -0.789 -1.369 0.00 0.00 -0.299 N ATOM 12 C LIG 1 -3.787 -2.022 -1.916 0.00 0.00 +0.154 C ATOM 13 C LIG 1 -5.705 -0.788 -1.143 0.00 0.00 +0.253 A ATOM 14 O LIG 1 -6.414 -1.792 -1.178 0.00 0.00 -0.268 OA ATOM 15 C LIG 1 -6.341 0.521 -0.872 0.00 0.00 +0.073 A ATOM 16 C LIG 1 -5.604 1.638 -0.855 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -6.186 2.998 -0.622 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -4.173 1.546 -1.041 0.00 0.00 +0.046 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.684 -0.513 0.995 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.432 0.654 1.741 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.772 0.727 3.094 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.377 -0.361 3.715 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.796 -0.272 5.381 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.647 -1.521 2.994 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.304 -1.596 1.641 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 6.201 0.888 -1.570 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.695 0.836 -0.329 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.351 0.746 -0.242 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.506 0.671 -1.336 0.00 0.00 +0.097 A ATOM 30 C LIG 1 4.148 0.761 -2.554 0.00 0.00 +0.133 A ATOM 31 N LIG 1 5.486 0.851 -2.701 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 8.285 1.113 -0.540 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.563 0.969 -1.755 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.775 0.711 1.015 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.695 0.962 2.073 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.862 -1.660 -0.023 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.601 -1.740 1.480 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.384 -2.927 -0.736 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6