REMARK Name = BDB058695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.267 1.690 0.310 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.841 0.277 0.666 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.277 -0.967 0.078 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.598 -1.997 0.729 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.772 -3.352 0.414 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.668 -3.666 -0.608 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.354 -2.671 -1.294 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -1.917 -5.316 -1.032 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.233 -1.416 1.650 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.884 -1.910 2.246 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -2.163 -1.323 -0.965 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 0.102 -0.049 1.645 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 0.865 0.814 2.505 0.00 0.00 +0.354 C ATOM 14 O LIG 1 0.784 2.025 2.625 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 1.732 0.102 3.256 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 2.192 0.796 3.773 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 C LIG 1 -0.716 4.530 0.567 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -0.037 3.726 -0.514 0.00 0.00 +0.214 C ATOM 19 N LIG 1 -0.297 2.360 -0.583 0.00 0.00 -0.282 N ATOM 20 O LIG 1 0.733 4.297 -1.290 0.00 0.00 -0.276 OA BRANCH 19 21 ATOM 21 C LIG 1 0.217 1.642 -1.755 0.00 0.00 +0.144 C BRANCH 21 22 ATOM 22 C LIG 1 1.484 0.858 -1.481 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.591 1.452 -0.859 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.757 0.720 -0.607 0.00 0.00 +0.046 A ATOM 25 C LIG 1 3.839 -0.619 -0.986 0.00 0.00 +0.121 A ATOM 26 C LIG 1 2.750 -1.212 -1.626 0.00 0.00 +0.046 A ATOM 27 C LIG 1 1.588 -0.480 -1.883 0.00 0.00 +0.009 A BRANCH 25 28 ATOM 28 O LIG 1 4.909 -1.448 -0.793 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 6.093 -0.861 -0.255 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 7.160 -1.927 -0.137 0.00 0.00 -0.010 A ATOM 31 C LIG 1 8.443 -1.714 -0.664 0.00 0.00 +0.010 A ATOM 32 C LIG 1 9.432 -2.690 -0.531 0.00 0.00 +0.039 A ATOM 33 C LIG 1 9.142 -3.877 0.131 0.00 0.00 +0.123 A ATOM 34 F LIG 1 10.092 -4.812 0.257 0.00 0.00 -0.205 F ATOM 35 C LIG 1 7.880 -4.107 0.665 0.00 0.00 +0.039 A ATOM 36 C LIG 1 6.890 -3.132 0.534 0.00 0.00 +0.010 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 1 37 ATOM 37 C LIG 1 -2.720 1.774 -0.235 0.00 0.00 +0.238 C ATOM 38 N LIG 1 -3.697 1.517 0.717 0.00 0.00 -0.311 N ATOM 39 H LIG 1 -3.413 1.038 1.564 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 -2.993 2.062 -1.399 0.00 0.00 -0.273 OA BRANCH 38 41 ATOM 41 C LIG 1 -5.113 1.502 0.378 0.00 0.00 +0.073 C ATOM 42 C LIG 1 -5.962 1.821 1.609 0.00 0.00 +0.022 C ATOM 43 C LIG 1 -7.450 1.924 1.265 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -7.861 1.071 0.063 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -7.004 -0.180 -0.060 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -5.520 0.152 -0.237 0.00 0.00 +0.022 C ENDBRANCH 38 41 ENDBRANCH 1 37 TORSDOF 11