REMARK Name = BDB045772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.723 0.574 0.683 0.00 0.00 +0.162 A ATOM 2 C LIG 1 5.505 0.835 -0.453 0.00 0.00 +0.165 A ATOM 3 C LIG 1 4.913 0.804 -1.719 0.00 0.00 +0.078 A ATOM 4 C LIG 1 3.568 0.506 -1.895 0.00 0.00 +0.080 A ATOM 5 C LIG 1 2.784 0.218 -0.772 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.433 -0.088 -1.037 0.00 0.00 +0.134 A ATOM 7 N LIG 1 0.933 -0.075 -2.285 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.779 0.225 -3.272 0.00 0.00 +0.223 A ATOM 9 N LIG 1 3.079 0.507 -3.137 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 3.372 0.264 0.519 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 4.576 0.559 3.067 0.00 0.00 +0.277 C ATOM 12 O LIG 1 5.370 0.633 1.891 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 0.587 -0.450 0.048 0.00 0.00 -0.299 N ATOM 14 H LIG 1 1.001 -1.244 0.525 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -0.824 -0.518 0.069 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -1.635 0.303 -0.720 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -3.033 0.262 -0.620 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -3.654 -0.588 0.292 0.00 0.00 +0.034 A ATOM 19 C LIG 1 -2.851 -1.384 1.115 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -1.455 -1.339 1.013 0.00 0.00 +0.025 A BRANCH 18 21 ATOM 21 N LIG 1 -5.050 -0.687 0.459 0.00 0.00 -0.282 N ATOM 22 H LIG 1 -5.362 -1.350 1.155 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 -6.031 -0.056 -0.286 0.00 0.00 +0.248 C ATOM 24 O LIG 1 -5.867 0.657 -1.268 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 -7.426 -0.328 0.163 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -8.429 -0.446 -0.806 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -9.746 -0.703 -0.423 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -10.066 -0.832 0.928 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.074 -0.696 1.900 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.754 -0.440 1.521 0.00 0.00 +0.013 A ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 6.824 1.124 -0.216 0.00 0.00 -0.479 OA BRANCH 31 32 ATOM 32 C LIG 1 7.684 1.294 -1.339 0.00 0.00 +0.324 C BRANCH 32 33 ATOM 33 C LIG 1 9.118 1.520 -0.868 0.00 0.00 +0.248 C ATOM 34 O LIG 1 10.011 1.931 -1.603 0.00 0.00 -0.272 OA ATOM 35 N LIG 1 9.372 1.195 0.435 0.00 0.00 -0.327 N ATOM 36 H LIG 1 8.589 1.072 1.069 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 10.280 1.428 0.812 0.00 0.00 +0.145 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8