REMARK Name = BDB013632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.496 0.577 -0.414 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.203 0.185 -0.036 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.687 1.075 0.595 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.263 2.390 0.868 0.00 0.00 -0.046 A ATOM 5 C LIG 1 1.170 3.398 1.521 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -1.034 2.779 0.501 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.902 1.886 -0.131 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.400 -0.411 -1.147 0.00 0.00 +0.060 C BRANCH 8 11 ATOM 9 C LIG 1 -4.805 -1.888 1.439 0.00 0.00 +0.124 A ATOM 10 C LIG 1 -3.663 -1.604 0.686 0.00 0.00 +0.050 A ATOM 11 C LIG 1 -3.693 -0.681 -0.374 0.00 0.00 -0.033 A ATOM 12 C LIG 1 -4.905 -0.028 -0.654 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -6.054 -0.304 0.092 0.00 0.00 +0.124 A ATOM 14 C LIG 1 -5.998 -1.237 1.134 0.00 0.00 +0.091 A BRANCH 9 16 ATOM 15 C LIG 1 -5.745 -3.102 3.252 0.00 0.00 +0.277 C ATOM 16 O LIG 1 -4.621 -2.812 2.431 0.00 0.00 -0.495 OA ENDBRANCH 9 16 BRANCH 13 17 ATOM 17 O LIG 1 -7.286 0.264 -0.091 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -7.406 1.234 -1.124 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 8 11 BRANCH 8 19 ATOM 19 C LIG 1 -2.622 0.014 -2.611 0.00 0.00 +0.133 C BRANCH 19 20 ATOM 20 C LIG 1 -1.359 -0.076 -3.425 0.00 0.00 +0.306 C ATOM 21 O LIG 1 -0.377 -0.766 -3.209 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.425 0.688 -4.535 0.00 0.00 -0.481 OA ATOM 23 H LIG 1 -0.568 0.538 -4.986 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 2.086 0.588 0.929 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 N LIG 1 3.123 1.159 0.038 0.00 0.00 -0.169 NA ATOM 26 S LIG 1 4.623 1.484 0.721 0.00 0.00 +0.065 S ATOM 27 O LIG 1 5.448 2.119 -0.285 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 4.389 2.133 1.996 0.00 0.00 -0.153 OA ATOM 29 C LIG 1 5.357 -0.086 1.074 0.00 0.00 +0.147 A ATOM 30 C LIG 1 4.960 -1.286 0.488 0.00 0.00 +0.147 A ATOM 31 C LIG 1 5.551 -2.480 0.929 0.00 0.00 +0.047 A ATOM 32 C LIG 1 6.547 -2.476 1.907 0.00 0.00 +0.004 A ATOM 33 C LIG 1 6.956 -1.274 2.472 0.00 0.00 +0.002 A ATOM 34 O LIG 1 3.997 -1.484 -0.455 0.00 0.00 -0.486 OA ATOM 35 C LIG 1 3.957 -0.614 -1.590 0.00 0.00 +0.186 C ATOM 36 C LIG 1 5.307 -0.407 -2.282 0.00 0.00 +0.053 C ATOM 37 C LIG 1 6.358 -0.084 2.063 0.00 0.00 +0.032 A ATOM 38 C LIG 1 3.123 0.655 -1.355 0.00 0.00 +0.154 C ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 9