REMARK Name = BDB044425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.525 -0.269 -1.704 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.025 1.168 -1.803 0.00 0.00 +0.038 C ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -1.619 -0.381 -0.750 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.370 -0.681 0.190 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -2.917 -0.064 -1.068 0.00 0.00 +0.234 C ATOM 6 O LIG 1 -3.251 0.309 -2.192 0.00 0.00 -0.274 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.927 -0.289 0.072 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 N LIG 1 -5.091 0.546 -0.193 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.566 0.425 -1.079 0.00 0.00 +0.153 HD ATOM 10 C LIG 1 -5.148 1.826 0.268 0.00 0.00 +0.401 C ATOM 11 O LIG 1 -4.397 2.303 1.103 0.00 0.00 -0.226 OA BRANCH 10 12 ATOM 12 O LIG 1 -6.150 2.469 -0.371 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.432 3.864 -0.089 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -7.625 4.210 -0.993 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -5.250 4.759 -0.475 0.00 0.00 +0.055 C ATOM 16 C LIG 1 -6.850 4.064 1.372 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 7 8 BRANCH 7 17 ATOM 17 C LIG 1 -4.284 -1.782 0.121 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -5.018 -2.167 1.384 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -6.417 -2.122 1.438 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -7.090 -2.462 2.612 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.373 -2.848 3.743 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.981 -2.892 3.701 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.305 -2.553 2.528 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 26 ATOM 24 N LIG 1 1.602 -1.420 -2.161 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.605 -0.854 -3.001 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 0.604 -1.204 -1.232 0.00 0.00 +0.233 C ATOM 27 O LIG 1 0.609 -1.704 -0.108 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 2.825 -2.165 -1.824 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 3.815 -1.235 -1.058 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 O LIG 1 4.740 -1.981 -0.263 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 5.403 -2.392 -0.838 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.575 -0.251 -1.960 0.00 0.00 +0.044 C BRANCH 32 33 ATOM 33 C LIG 1 5.348 0.824 -1.189 0.00 0.00 +0.071 C BRANCH 33 34 ATOM 34 S LIG 1 4.239 2.103 -0.503 0.00 0.00 -0.161 S BRANCH 34 35 ATOM 35 C LIG 1 4.295 1.661 1.269 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 5.578 2.167 1.931 0.00 0.00 +0.013 C BRANCH 36 38 ATOM 37 C LIG 1 7.074 2.136 3.951 0.00 0.00 +0.007 C ATOM 38 C LIG 1 5.701 1.737 3.407 0.00 0.00 -0.016 C ATOM 39 C LIG 1 4.603 2.339 4.285 0.00 0.00 +0.007 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.352 -2.822 -3.120 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 4.532 -3.802 -2.993 0.00 0.00 -0.015 C ATOM 42 C LIG 1 4.884 -4.361 -4.377 0.00 0.00 +0.007 C ATOM 43 C LIG 1 4.237 -4.957 -2.036 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 19