REMARK Name = BDB048181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 1.024 0.303 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.062 2.410 0.533 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.064 3.212 0.786 0.00 0.00 +0.026 A ATOM 4 C LIG 1 2.348 2.671 0.824 0.00 0.00 +0.017 A ATOM 5 C LIG 1 2.536 1.304 0.606 0.00 0.00 +0.061 A ATOM 6 C LIG 1 1.425 0.488 0.346 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.298 3.063 0.544 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.224 2.755 1.645 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.370 3.794 1.698 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.061 4.042 0.412 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.887 2.910 0.007 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.051 4.386 -0.614 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.888 3.376 -0.765 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -1.074 -1.140 -0.124 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -1.007 0.229 0.021 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -1.861 0.760 -0.066 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -0.167 -1.953 -0.013 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -5.502 -1.444 -2.640 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -4.569 -1.839 -1.526 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -3.280 -1.278 -1.395 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -2.735 -0.130 -2.573 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -2.438 -1.682 -0.341 0.00 0.00 +0.058 A ATOM 23 C LIG 1 -2.857 -2.668 0.564 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -4.133 -3.214 0.423 0.00 0.00 +0.162 A ATOM 25 C LIG 1 -4.981 -2.811 -0.603 0.00 0.00 +0.158 A ATOM 26 F LIG 1 -6.192 -3.370 -0.739 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -4.588 -4.210 1.367 0.00 0.00 +0.059 N ATOM 28 O LIG 1 -3.815 -5.147 1.608 0.00 0.00 -0.126 OA ATOM 29 O LIG 1 -5.692 -4.032 1.895 0.00 0.00 -0.126 OA ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 3.927 0.775 0.655 0.00 0.00 +0.340 C ATOM 31 O LIG 1 4.903 1.475 0.876 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 O LIG 1 3.939 -0.559 0.424 0.00 0.00 -0.458 OA BRANCH 32 33 ATOM 33 C LIG 1 5.228 -1.199 0.440 0.00 0.00 +0.177 C ATOM 34 C LIG 1 5.904 -1.040 -0.925 0.00 0.00 +0.044 C ATOM 35 C LIG 1 7.200 -1.840 -1.008 0.00 0.00 +0.004 C ATOM 36 C LIG 1 6.976 -3.311 -0.669 0.00 0.00 +0.000 C ATOM 37 C LIG 1 6.294 -3.480 0.685 0.00 0.00 +0.004 C ATOM 38 C LIG 1 5.000 -2.678 0.763 0.00 0.00 +0.044 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 5 30 TORSDOF 7