REMARK Name = BDB045172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.977 -0.574 -0.940 0.00 0.00 -0.042 A ATOM 2 C LIG 1 0.641 -0.928 -0.692 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.358 0.045 -0.571 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.039 1.395 -0.692 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.289 1.756 -0.927 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.289 0.786 -1.049 0.00 0.00 +0.007 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.396 -0.240 -1.206 0.00 0.00 +0.403 C ATOM 8 N LIG 1 5.230 -0.867 -0.854 0.00 0.00 -0.266 N ATOM 9 C LIG 1 4.286 -1.356 -1.836 0.00 0.00 +0.120 C ATOM 10 C LIG 1 3.014 -1.684 -1.039 0.00 0.00 +0.052 C ATOM 11 C LIG 1 3.564 -2.040 0.358 0.00 0.00 +0.124 C ATOM 12 C LIG 1 4.808 -1.164 0.504 0.00 0.00 +0.126 C ATOM 13 O LIG 1 6.736 -0.035 -2.365 0.00 0.00 -0.226 OA BRANCH 11 14 ATOM 14 C LIG 1 3.910 -3.506 0.447 0.00 0.00 +0.310 C ATOM 15 O LIG 1 4.990 -4.003 0.712 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 2.836 -4.299 0.250 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 3.185 -5.208 0.371 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 11 14 BRANCH 7 18 ATOM 18 O LIG 1 7.119 0.134 -0.117 0.00 0.00 -0.451 OA BRANCH 18 20 ATOM 19 C LIG 1 9.042 1.139 0.878 0.00 0.00 +0.048 C ATOM 20 C LIG 1 8.353 0.789 -0.426 0.00 0.00 +0.230 C ENDBRANCH 18 20 ENDBRANCH 7 18 ENDBRANCH 1 10 BRANCH 4 21 ATOM 21 O LIG 1 -0.903 2.449 -0.589 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.299 2.172 -0.450 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 C LIG 1 -2.675 2.008 1.021 0.00 0.00 +0.100 C BRANCH 23 24 ATOM 24 C LIG 1 -4.120 1.723 1.195 0.00 0.00 +0.086 A ATOM 25 C LIG 1 -5.135 2.544 1.638 0.00 0.00 +0.126 A ATOM 26 C LIG 1 -5.220 3.941 2.097 0.00 0.00 +0.088 C ATOM 27 O LIG 1 -6.294 1.821 1.625 0.00 0.00 -0.440 OA ATOM 28 C LIG 1 -5.921 0.584 1.166 0.00 0.00 +0.228 A ATOM 29 N LIG 1 -4.633 0.481 0.894 0.00 0.00 -0.214 NA BRANCH 28 30 ATOM 30 C LIG 1 -6.974 -0.421 1.043 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -8.308 -0.145 1.379 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -9.296 -1.127 1.250 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -8.961 -2.396 0.784 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.641 -2.687 0.446 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.655 -1.705 0.575 0.00 0.00 +0.013 A ENDBRANCH 28 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 10