REMARK Name = BDB038833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.985 1.236 1.490 0.00 0.00 +0.129 A ATOM 2 C LIG 1 2.263 1.833 1.558 0.00 0.00 +0.024 A ATOM 3 C LIG 1 3.397 1.020 1.753 0.00 0.00 +0.016 A ATOM 4 C LIG 1 3.283 -0.370 1.867 0.00 0.00 -0.038 A ATOM 5 C LIG 1 2.014 -0.946 1.790 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.878 -0.149 1.610 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 2.450 3.290 1.411 0.00 0.00 -0.008 A ATOM 8 C LIG 1 2.660 3.877 0.128 0.00 0.00 -0.001 A ATOM 9 C LIG 1 2.806 5.279 0.117 0.00 0.00 +0.127 A ATOM 10 F LIG 1 2.984 5.922 -1.048 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.767 6.063 1.272 0.00 0.00 +0.038 A ATOM 12 C LIG 1 2.571 5.467 2.509 0.00 0.00 +0.003 A ATOM 13 C LIG 1 2.412 4.088 2.577 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 2.705 2.979 -1.210 0.00 0.00 +0.022 C ATOM 15 C LIG 1 1.363 2.782 -1.977 0.00 0.00 +0.008 C ATOM 16 C LIG 1 1.848 3.825 -2.999 0.00 0.00 +0.001 C ATOM 17 C LIG 1 3.287 3.525 -2.542 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 1 18 ATOM 18 O LIG 1 -0.053 2.103 1.308 0.00 0.00 -0.488 OA BRANCH 18 21 ATOM 19 C LIG 1 -2.714 -0.200 0.380 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -1.691 0.827 -0.121 0.00 0.00 +0.066 C ATOM 21 C LIG 1 -1.400 1.718 1.093 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -2.127 1.118 2.293 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -3.309 0.412 1.651 0.00 0.00 +0.026 C BRANCH 19 25 ATOM 24 C LIG 1 -4.521 -1.647 -0.463 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -3.724 -0.519 -0.606 0.00 0.00 -0.311 N ATOM 26 H LIG 1 -4.040 0.214 -1.227 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -4.302 -2.487 0.407 0.00 0.00 -0.274 OA BRANCH 24 30 ATOM 28 C LIG 1 -6.006 -4.158 -1.820 0.00 0.00 +0.105 C ATOM 29 N LIG 1 -6.527 -2.907 -1.290 0.00 0.00 -0.294 NA ATOM 30 C LIG 1 -5.631 -1.757 -1.533 0.00 0.00 +0.143 C ATOM 31 C LIG 1 -6.569 -0.535 -1.536 0.00 0.00 +0.036 C ATOM 32 C LIG 1 -7.992 -1.101 -1.385 0.00 0.00 -0.020 C ATOM 33 C LIG 1 -8.435 -1.045 0.091 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -9.006 -0.342 -2.242 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -7.823 -2.547 -1.859 0.00 0.00 +0.091 C ENDBRANCH 24 30 ENDBRANCH 19 25 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 4 36 ATOM 36 C LIG 1 4.513 -1.228 2.033 0.00 0.00 +0.132 C BRANCH 36 37 ATOM 37 C LIG 1 5.248 -1.533 0.735 0.00 0.00 +0.237 C ATOM 38 N LIG 1 6.250 -2.513 0.885 0.00 0.00 -0.175 N ATOM 39 H LIG 1 6.222 -3.096 1.713 0.00 0.00 +0.178 HD ATOM 40 O LIG 1 5.011 -0.980 -0.327 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 S LIG 1 6.882 -3.357 -0.391 0.00 0.00 +0.113 S ATOM 42 O LIG 1 6.098 -4.563 -0.514 0.00 0.00 -0.138 OA ATOM 43 O LIG 1 7.193 -2.505 -1.510 0.00 0.00 -0.138 OA BRANCH 41 44 ATOM 44 N LIG 1 8.362 -3.784 0.341 0.00 0.00 -0.170 NA ATOM 45 C LIG 1 9.023 -4.929 -0.330 0.00 0.00 +0.132 C ATOM 46 C LIG 1 9.306 -2.652 0.509 0.00 0.00 +0.132 C ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10