REMARK Name = BDB030412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.216 -0.501 1.558 0.00 0.00 +0.061 A ATOM 2 C LIG 1 3.221 -0.403 0.559 0.00 0.00 +0.082 A ATOM 3 C LIG 1 2.847 -0.727 -0.758 0.00 0.00 +0.180 A ATOM 4 F LIG 1 3.705 -0.558 -1.777 0.00 0.00 -0.200 F ATOM 5 C LIG 1 1.569 -1.192 -1.065 0.00 0.00 +0.164 A ATOM 6 F LIG 1 1.268 -1.494 -2.337 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.602 -1.350 -0.075 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.934 -0.995 1.239 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 1.458 0.226 3.782 0.00 0.00 -0.325 N ATOM 10 H LIG 1 0.528 0.417 3.439 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 1.702 0.618 4.683 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 2.511 -0.090 2.966 0.00 0.00 +0.243 C ATOM 13 O LIG 1 3.658 0.009 3.385 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 4.527 0.039 0.884 0.00 0.00 -0.309 N ATOM 15 H LIG 1 4.610 0.345 1.865 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 5.803 -0.315 0.389 0.00 0.00 +0.067 A ATOM 17 C LIG 1 6.905 0.488 0.735 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.723 1.542 1.547 0.00 0.00 -0.204 F ATOM 19 C LIG 1 8.191 0.231 0.265 0.00 0.00 +0.054 A ATOM 20 C LIG 1 8.396 -0.853 -0.580 0.00 0.00 +0.016 A ATOM 21 I LIG 1 10.301 -1.257 -1.301 0.00 0.00 -0.044 I ATOM 22 C LIG 1 7.327 -1.671 -0.943 0.00 0.00 +0.016 A ATOM 23 C LIG 1 6.039 -1.399 -0.461 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 -0.779 -1.846 -0.421 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -1.730 -0.739 -0.799 0.00 0.00 -0.006 A ATOM 26 C LIG 1 -2.485 -0.084 0.177 0.00 0.00 +0.149 A ATOM 27 F LIG 1 -2.334 -0.422 1.469 0.00 0.00 -0.203 F ATOM 28 C LIG 1 -3.381 0.937 -0.162 0.00 0.00 +0.083 A ATOM 29 C LIG 1 -3.500 1.337 -1.490 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -2.738 0.706 -2.474 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -1.860 -0.328 -2.133 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 -4.207 1.551 0.842 0.00 0.00 -0.217 N ATOM 33 H LIG 1 -3.684 1.702 1.710 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 -5.614 0.687 1.302 0.00 0.00 +0.050 S ATOM 35 O LIG 1 -5.307 -0.729 1.237 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 -5.950 1.271 2.589 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 -6.955 1.034 0.204 0.00 0.00 +0.202 C ATOM 38 C LIG 1 -6.952 2.395 -0.466 0.00 0.00 +0.190 C ATOM 39 O LIG 1 -6.827 1.796 -1.780 0.00 0.00 -0.376 OA ATOM 40 C LIG 1 -6.850 0.468 -1.199 0.00 0.00 +0.190 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 8