REMARK Name = BDB052566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.165 -0.961 0.388 0.00 0.00 +0.195 A ATOM 2 N LIG 1 1.312 -1.637 0.261 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 1.200 -2.946 -0.017 0.00 0.00 +0.222 A ATOM 4 C LIG 1 0.002 -3.599 -0.169 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -1.106 -2.812 -0.010 0.00 0.00 +0.222 A ATOM 6 N LIG 1 -1.054 -1.498 0.258 0.00 0.00 -0.187 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 0.286 0.760 0.795 0.00 0.00 -0.071 S BRANCH 7 8 ATOM 8 C LIG 1 -1.287 1.379 0.081 0.00 0.00 +0.162 C BRANCH 8 9 ATOM 9 C LIG 1 -1.686 2.711 0.712 0.00 0.00 +0.318 C ATOM 10 O LIG 1 -0.951 3.481 1.312 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.007 2.997 0.550 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 -3.528 2.306 0.091 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 -1.298 1.445 -1.458 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 -0.090 2.053 -2.184 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 -0.955 4.447 -2.358 0.00 0.00 +0.004 C ATOM 16 C LIG 1 0.185 3.535 -1.931 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 O LIG 1 2.334 -3.723 -0.154 0.00 0.00 -0.476 OA BRANCH 17 18 ATOM 18 C LIG 1 3.568 -3.027 0.059 0.00 0.00 +0.235 C BRANCH 18 19 ATOM 19 C LIG 1 3.901 -2.943 1.550 0.00 0.00 +0.076 C BRANCH 19 20 ATOM 20 C LIG 1 5.220 -2.260 1.800 0.00 0.00 -0.044 A ATOM 21 C LIG 1 6.387 -3.007 1.996 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.609 -2.366 2.217 0.00 0.00 +0.003 A ATOM 23 C LIG 1 7.685 -0.969 2.236 0.00 0.00 -0.050 A ATOM 24 C LIG 1 8.998 -0.292 2.496 0.00 0.00 +0.044 C ATOM 25 C LIG 1 6.518 -0.222 2.042 0.00 0.00 +0.003 A ATOM 26 C LIG 1 5.296 -0.862 1.822 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 5 27 ATOM 27 O LIG 1 -2.336 -3.430 -0.152 0.00 0.00 -0.476 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.453 -2.577 0.142 0.00 0.00 +0.235 C BRANCH 28 29 ATOM 29 C LIG 1 -3.887 -1.796 -1.106 0.00 0.00 +0.076 C BRANCH 29 30 ATOM 30 C LIG 1 -4.675 -0.524 -0.884 0.00 0.00 -0.044 A ATOM 31 C LIG 1 -5.312 -0.208 0.322 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -6.026 0.987 0.462 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -6.137 1.880 -0.607 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -6.898 3.166 -0.466 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -5.521 1.563 -1.821 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -4.804 0.371 -1.957 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 15