REMARK Name = BDB051685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.779 -0.163 0.901 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -2.354 -1.470 0.644 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -1.021 -1.859 0.921 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.302 -3.086 0.769 0.00 0.00 -0.022 A ATOM 5 C LIG 1 0.990 -2.869 1.224 0.00 0.00 +0.020 A ATOM 6 N LIG 1 1.078 -1.550 1.629 0.00 0.00 -0.339 N ATOM 7 C LIG 1 2.140 -3.816 1.284 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -0.841 -4.364 0.224 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.142 -0.918 1.459 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.550 0.399 1.724 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -1.873 0.754 1.438 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -5.135 -0.382 0.059 0.00 0.00 +0.225 C ATOM 13 N LIG 1 -4.089 0.299 0.660 0.00 0.00 -0.285 N ATOM 14 H LIG 1 -4.260 1.272 0.884 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 -5.091 -1.521 -0.402 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 -6.458 0.405 0.039 0.00 0.00 +0.105 C BRANCH 16 17 ATOM 17 C LIG 1 -6.292 1.748 -0.673 0.00 0.00 -0.036 A ATOM 18 C LIG 1 -6.032 1.742 -2.056 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -5.848 2.935 -2.757 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.922 4.154 -2.088 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.181 4.179 -0.721 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.364 2.986 -0.016 0.00 0.00 +0.004 A ENDBRANCH 16 17 BRANCH 16 24 ATOM 23 C LIG 1 -7.431 -0.881 2.021 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -7.056 0.486 1.460 0.00 0.00 +0.014 C ENDBRANCH 16 24 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 6 25 ATOM 25 C LIG 1 2.266 -0.920 2.208 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 3.318 -0.578 1.180 0.00 0.00 -0.028 A ATOM 27 C LIG 1 3.009 0.161 0.030 0.00 0.00 +0.006 A ATOM 28 C LIG 1 4.005 0.499 -0.891 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.338 0.119 -0.681 0.00 0.00 -0.017 A ATOM 30 C LIG 1 5.647 -0.614 0.473 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.652 -0.953 1.395 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.379 0.459 -1.661 0.00 0.00 -0.004 A ATOM 33 C LIG 1 7.377 1.429 -1.436 0.00 0.00 +0.067 A ATOM 34 C LIG 1 8.366 1.667 -2.408 0.00 0.00 +0.015 A ATOM 35 C LIG 1 8.372 0.951 -3.605 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.389 -0.004 -3.842 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.406 -0.247 -2.881 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 7.391 2.254 -0.201 0.00 0.00 +0.337 C ATOM 39 O LIG 1 6.439 2.662 0.435 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.650 2.529 0.193 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 8.523 3.055 1.010 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 9