REMARK Name = BDB031992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.073 1.577 -0.404 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.384 2.451 0.572 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.449 3.505 0.522 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -0.411 2.406 1.840 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -0.122 3.170 2.760 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.450 1.480 1.912 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -2.160 1.377 3.184 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -1.842 0.668 0.839 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.084 0.712 -0.282 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.478 -0.151 -1.429 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.035 -1.446 -1.302 0.00 0.00 -0.311 N ATOM 12 H LIG 1 -0.469 -1.704 -0.503 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.152 0.274 -2.358 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.399 -2.476 -2.242 0.00 0.00 +0.108 C BRANCH 14 15 ATOM 15 C LIG 1 -2.621 -3.175 -1.739 0.00 0.00 +0.006 C ATOM 16 C LIG 1 -2.802 -4.656 -1.955 0.00 0.00 +0.005 C ATOM 17 C LIG 1 -2.542 -4.127 -0.571 0.00 0.00 +0.005 C ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 18 ATOM 18 N LIG 1 -2.950 -0.177 0.967 0.00 0.00 -0.298 N ATOM 19 H LIG 1 -2.837 -1.050 0.443 0.00 0.00 +0.154 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.288 0.258 0.717 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -5.298 -0.713 0.596 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -4.967 -2.013 0.647 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -6.635 -0.372 0.411 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -6.987 0.972 0.359 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -8.974 1.511 0.084 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -6.012 1.961 0.496 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -4.670 1.604 0.683 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 8 18 BRANCH 1 28 ATOM 28 O LIG 1 0.731 1.460 -1.620 0.00 0.00 -0.453 OA BRANCH 28 32 ATOM 29 C LIG 1 4.228 0.283 -1.082 0.00 0.00 +0.071 A ATOM 30 C LIG 1 2.829 0.340 -0.930 0.00 0.00 +0.105 A ATOM 31 CL LIG 1 2.060 -0.836 0.088 0.00 0.00 -0.078 Cl ATOM 32 C LIG 1 2.099 1.293 -1.656 0.00 0.00 +0.149 A ATOM 33 C LIG 1 2.760 2.128 -2.568 0.00 0.00 +0.048 A ATOM 34 C LIG 1 4.144 2.064 -2.715 0.00 0.00 +0.006 A ATOM 35 C LIG 1 4.879 1.150 -1.964 0.00 0.00 +0.026 A BRANCH 29 36 ATOM 36 N LIG 1 5.029 -0.633 -0.304 0.00 0.00 -0.205 N ATOM 37 H LIG 1 4.444 -1.377 0.086 0.00 0.00 +0.175 HD BRANCH 36 38 ATOM 38 S LIG 1 5.792 0.085 1.019 0.00 0.00 +0.109 S ATOM 39 O LIG 1 6.715 1.100 0.575 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 4.798 0.330 2.032 0.00 0.00 -0.138 OA BRANCH 38 42 ATOM 41 C LIG 1 7.811 -1.632 0.667 0.00 0.00 +0.129 C ATOM 42 N LIG 1 6.689 -1.237 1.530 0.00 0.00 -0.180 NA ATOM 43 H LIG 1 6.986 -1.066 2.493 0.00 0.00 +0.149 HD ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 10