REMARK Name = BDB044273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.085 -1.196 2.631 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.486 -0.693 2.398 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.362 -0.436 3.373 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.295 -0.880 1.711 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.175 -0.792 0.487 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.673 -0.052 1.802 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.347 1.305 1.112 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 2.424 2.008 1.976 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 2.287 2.887 1.555 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.611 2.187 0.942 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 4.216 3.750 0.070 0.00 0.00 -0.155 S BRANCH 11 12 ATOM 12 C LIG 1 4.651 3.285 -1.653 0.00 0.00 +0.040 C ATOM 13 C LIG 1 3.979 4.263 -2.624 0.00 0.00 +0.018 C ATOM 14 C LIG 1 6.178 3.320 -1.842 0.00 0.00 +0.018 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 4.619 -1.036 1.068 0.00 0.00 +0.028 C BRANCH 15 17 ATOM 16 C LIG 1 3.922 -1.020 -1.421 0.00 0.00 +0.007 C ATOM 17 C LIG 1 4.100 -1.853 -0.139 0.00 0.00 -0.015 C ATOM 18 C LIG 1 5.096 -2.990 -0.431 0.00 0.00 +0.007 C ENDBRANCH 15 17 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 19 ATOM 19 N LIG 1 -1.136 -1.116 1.821 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -1.160 -1.755 1.029 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -1.734 0.117 1.609 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -1.601 1.054 2.393 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.637 0.184 0.363 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 -1.830 -0.281 -0.774 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -0.843 -0.516 -0.626 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -2.111 -0.024 -2.090 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -1.314 -0.295 -2.980 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.324 0.551 -2.254 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.773 0.990 -3.553 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -5.151 1.595 -3.300 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -2.861 2.083 -4.108 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -3.915 -0.186 -4.528 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -3.903 -0.673 0.555 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -4.933 -0.007 1.439 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -6.004 0.707 0.876 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -6.943 1.349 1.692 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.822 1.284 3.075 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.763 0.574 3.651 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.823 -0.068 2.839 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 40 ATOM 40 C LIG 1 0.231 -2.552 3.344 0.00 0.00 +0.086 C BRANCH 40 41 ATOM 41 C LIG 1 -0.111 -3.732 2.490 0.00 0.00 +0.038 A ATOM 42 N LIG 1 -1.299 -4.419 2.619 0.00 0.00 -0.348 N ATOM 43 H LIG 1 -2.043 -4.217 3.275 0.00 0.00 +0.166 HD ATOM 44 C LIG 1 -1.305 -5.417 1.688 0.00 0.00 +0.196 A ATOM 45 N LIG 1 -0.198 -5.417 0.976 0.00 0.00 -0.244 NA ATOM 46 C LIG 1 0.556 -4.380 1.469 0.00 0.00 +0.133 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 18