REMARK Name = BDB053617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.682 -0.360 -1.776 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.107 0.618 -0.958 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -1.190 0.450 -0.475 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.914 -0.696 -0.825 0.00 0.00 +0.091 A ATOM 5 C LIG 1 -1.354 -1.671 -1.650 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -0.052 -1.496 -2.122 0.00 0.00 +0.060 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 2.344 -0.160 -2.395 0.00 0.00 -0.110 S BRANCH 7 8 ATOM 8 C LIG 1 3.289 -0.520 -0.856 0.00 0.00 +0.160 C BRANCH 8 9 ATOM 9 C LIG 1 3.054 -1.964 -0.447 0.00 0.00 +0.318 C ATOM 10 O LIG 1 3.251 -2.969 -1.111 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 2.597 -2.074 0.820 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 2.466 -3.039 0.938 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 4.781 -0.267 -1.108 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 5.605 -0.337 0.184 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 7.900 -0.098 1.197 0.00 0.00 +0.004 C ATOM 16 C LIG 1 7.079 -0.030 -0.081 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 -1.871 1.320 0.333 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.196 2.484 0.815 0.00 0.00 +0.233 C BRANCH 18 19 ATOM 19 C LIG 1 -1.327 3.639 -0.179 0.00 0.00 +0.076 C BRANCH 19 20 ATOM 20 C LIG 1 -0.569 4.859 0.277 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -1.146 5.757 1.185 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -0.434 6.874 1.623 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.861 7.103 1.161 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.445 6.214 0.259 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.735 5.096 -0.180 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 5 26 ATOM 26 O LIG 1 -1.952 -2.832 -2.055 0.00 0.00 -0.491 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.321 -3.058 -1.711 0.00 0.00 +0.233 C BRANCH 27 28 ATOM 28 C LIG 1 -3.430 -3.745 -0.350 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 -4.863 -3.999 0.040 0.00 0.00 -0.044 A ATOM 30 C LIG 1 -5.509 -5.178 -0.353 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -6.843 -5.401 -0.010 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.544 -4.447 0.725 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.912 -3.269 1.118 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.577 -3.043 0.776 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 15