REMARK Name = BDB017876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.374 2.964 -0.359 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -2.000 3.231 -0.201 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.151 2.184 0.116 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.297 2.206 0.294 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.710 0.901 0.499 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.419 -0.031 0.656 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.977 3.213 0.247 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.588 0.879 0.290 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.933 0.587 0.117 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -3.817 1.628 -0.205 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.648 -0.543 2.095 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.470 -1.663 2.337 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.722 -2.116 3.636 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.173 -1.442 4.721 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.485 -1.993 6.320 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.382 -0.316 4.518 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.131 0.135 3.217 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -4.142 4.496 -2.194 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -4.321 4.108 -0.723 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.804 3.830 -0.445 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -3.984 5.255 0.068 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -3.819 4.942 0.975 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -0.402 -1.003 -0.389 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 0.440 -2.137 -0.230 0.00 0.00 +0.172 C BRANCH 24 25 ATOM 25 C LIG 1 0.202 -3.069 -1.399 0.00 0.00 +0.017 C ATOM 26 C LIG 1 1.352 -3.955 -1.839 0.00 0.00 +0.012 C ATOM 27 C LIG 1 0.942 -2.790 -2.693 0.00 0.00 +0.012 C BRANCH 25 28 ATOM 28 C LIG 1 -1.194 -3.627 -1.489 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 O LIG 1 -1.445 -4.445 -0.353 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 -2.276 -4.918 -0.530 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 31 ATOM 31 C LIG 1 2.099 0.572 0.781 0.00 0.00 +0.148 C BRANCH 31 32 ATOM 32 C LIG 1 2.976 0.326 -0.442 0.00 0.00 -0.005 A ATOM 33 C LIG 1 4.147 -0.470 -0.372 0.00 0.00 +0.094 A ATOM 34 C LIG 1 4.938 -0.691 -1.508 0.00 0.00 +0.047 A ATOM 35 C LIG 1 4.590 -0.098 -2.718 0.00 0.00 +0.043 A ATOM 36 CL LIG 1 5.562 -0.372 -4.111 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 3.469 0.715 -2.807 0.00 0.00 +0.020 A ATOM 38 C LIG 1 2.673 0.926 -1.679 0.00 0.00 +0.008 A BRANCH 33 39 ATOM 39 S LIG 1 4.626 -1.214 1.179 0.00 0.00 -0.006 S ATOM 40 O LIG 1 4.587 -0.157 2.172 0.00 0.00 -0.170 OA ATOM 41 O LIG 1 3.805 -2.401 1.315 0.00 0.00 -0.170 OA ATOM 42 C LIG 1 6.315 -1.726 1.048 0.00 0.00 +0.200 C ENDBRANCH 33 39 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11