REMARK Name = BDB007116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.090 -2.520 -1.177 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.012 -1.956 -0.151 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.649 -1.139 0.965 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.818 -0.836 1.667 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.798 -0.051 2.834 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.569 0.437 3.285 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.611 0.163 2.594 0.00 0.00 +0.037 A ATOM 8 N LIG 1 2.865 -1.441 0.992 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.583 -0.637 1.441 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.388 -2.128 -0.109 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.272 -2.884 -1.042 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.886 0.720 3.124 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -2.867 0.983 2.195 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.646 0.938 1.210 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.009 0.948 4.322 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.139 1.578 2.566 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -3.997 3.082 2.820 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -5.168 1.243 1.501 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.252 1.941 0.290 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.194 1.586 -0.685 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.078 0.513 -0.493 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.975 -0.191 0.720 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.036 0.162 1.696 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -8.124 0.097 -1.542 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -7.871 -1.362 -1.978 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.539 0.208 -0.935 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -8.106 0.965 -2.821 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.264 -1.400 1.422 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 5.110 -0.466 0.590 0.00 0.00 -0.024 A ATOM 30 C LIG 1 6.311 -0.926 0.026 0.00 0.00 +0.051 A ATOM 31 C LIG 1 7.133 -0.082 -0.730 0.00 0.00 +0.122 A ATOM 32 C LIG 1 6.753 1.246 -0.920 0.00 0.00 +0.046 A ATOM 33 C LIG 1 5.568 1.721 -0.354 0.00 0.00 +0.004 A ATOM 34 C LIG 1 4.754 0.875 0.399 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 O LIG 1 8.259 -0.685 -1.216 0.00 0.00 -0.478 OA BRANCH 35 36 ATOM 36 C LIG 1 9.182 0.100 -1.966 0.00 0.00 +0.278 C ATOM 37 C LIG 1 10.137 -0.863 -2.663 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 10.007 1.071 -1.124 0.00 0.00 +0.346 C ATOM 39 O LIG 1 10.261 2.229 -1.420 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 10.485 0.541 0.020 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 10.964 1.278 0.452 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10