REMARK Name = BDB052679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.228 -0.904 -0.187 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.115 -0.003 0.369 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -0.810 1.045 -0.214 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.432 -0.410 1.494 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.663 -1.621 2.293 0.00 0.00 +0.079 C ATOM 6 C LIG 1 0.067 -1.336 3.622 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.093 0.179 3.717 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.101 -2.919 1.698 0.00 0.00 +0.053 C ATOM 9 C LIG 1 -0.803 -3.510 0.472 0.00 0.00 +0.116 C ATOM 10 C LIG 1 -0.538 -2.741 -0.827 0.00 0.00 +0.033 C ATOM 11 C LIG 1 0.304 0.603 2.269 0.00 0.00 +0.162 C ATOM 12 C LIG 1 -1.683 -1.833 -1.267 0.00 0.00 +0.034 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -4.265 0.458 0.033 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.238 -0.013 -0.763 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -2.875 0.634 -1.454 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.514 -0.038 1.133 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.147 1.573 -0.595 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.319 2.745 -1.114 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -7.381 2.407 -0.105 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.075 2.074 0.444 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -6.184 1.334 1.147 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 11 22 ATOM 22 C LIG 1 1.791 0.700 1.861 0.00 0.00 +0.234 C ATOM 23 N LIG 1 1.990 0.798 0.502 0.00 0.00 -0.303 N ATOM 24 H LIG 1 1.170 0.968 -0.076 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 2.702 0.799 2.679 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.295 1.052 -0.080 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 3.110 1.789 -1.403 0.00 0.00 -0.023 A ATOM 28 C LIG 1 2.690 1.121 -2.567 0.00 0.00 +0.006 A ATOM 29 C LIG 1 2.502 1.820 -3.760 0.00 0.00 +0.000 A ATOM 30 C LIG 1 2.719 3.196 -3.806 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.123 3.874 -2.658 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.313 3.177 -1.463 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.163 -0.199 -0.212 0.00 0.00 -0.023 A ATOM 34 C LIG 1 5.548 -0.055 -0.415 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.373 -1.172 -0.557 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.828 -2.453 -0.500 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.460 -2.617 -0.303 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.634 -1.499 -0.163 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 11 22 BRANCH 9 39 ATOM 39 O LIG 1 -0.259 -4.826 0.310 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -0.762 -5.274 -0.392 0.00 0.00 +0.210 HD ENDBRANCH 9 39 TORSDOF 8