REMARK Name = BDB057672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.831 0.425 0.151 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.054 0.844 0.809 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -2.059 0.928 -0.184 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -2.356 1.524 -1.416 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -3.640 2.006 -1.678 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -4.637 1.881 -0.716 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -4.346 1.322 0.529 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 -2.780 0.241 2.170 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 -2.448 -2.198 1.497 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -3.263 -1.206 2.312 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -5.879 2.389 -1.018 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -6.956 1.548 -0.840 0.00 0.00 +0.130 A ATOM 13 C LIG 1 -6.966 0.226 -1.294 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -8.105 -0.563 -1.112 0.00 0.00 +0.063 A ATOM 15 CL LIG 1 -8.054 -2.193 -1.686 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -9.238 -0.024 -0.488 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -10.682 -0.940 -0.235 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -9.227 1.306 -0.054 0.00 0.00 +0.025 A ATOM 19 C LIG 1 -8.090 2.094 -0.239 0.00 0.00 +0.048 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.088 0.173 -0.909 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.264 -0.623 -0.358 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.000 0.128 0.751 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.131 -0.622 1.200 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.328 -0.461 0.563 0.00 0.00 +0.121 A ATOM 25 C LIG 1 5.390 -1.155 1.144 0.00 0.00 +0.046 A ATOM 26 C LIG 1 6.675 -1.099 0.594 0.00 0.00 +0.009 A ATOM 27 C LIG 1 6.921 -0.354 -0.568 0.00 0.00 -0.025 A ATOM 28 C LIG 1 5.848 0.352 -1.138 0.00 0.00 +0.009 A ATOM 29 C LIG 1 4.565 0.298 -0.580 0.00 0.00 +0.046 A BRANCH 27 30 ATOM 30 C LIG 1 8.293 -0.252 -1.198 0.00 0.00 +0.172 C ATOM 31 C LIG 1 9.199 -1.453 -0.988 0.00 0.00 +0.238 C ATOM 32 O LIG 1 8.942 -2.606 -1.315 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 10.373 -1.108 -0.387 0.00 0.00 -0.246 N ATOM 34 H LIG 1 11.081 -1.800 -0.197 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 10.598 0.194 -0.097 0.00 0.00 +0.279 C ATOM 36 O LIG 1 11.618 0.640 0.399 0.00 0.00 -0.263 OA ATOM 37 S LIG 1 9.226 1.171 -0.540 0.00 0.00 -0.050 S ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11