REMARK Name = BDB011234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.342 -1.381 -0.994 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -0.599 -1.242 0.029 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -1.806 -1.025 -0.570 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -3.203 -0.772 -0.129 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.872 -0.746 -1.466 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.954 -0.866 -2.541 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -3.154 -0.828 -3.744 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.673 -1.069 -1.924 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.331 -1.288 -2.216 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.240 -0.382 -1.636 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -6.279 -0.858 -0.805 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -6.105 -1.941 0.224 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -7.586 -0.354 -0.974 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.881 0.565 -1.978 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.872 0.987 -2.830 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.228 2.118 -4.078 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.569 0.518 -2.667 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.341 0.527 0.651 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.063 1.776 0.064 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.181 2.957 0.801 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.574 2.903 2.135 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.714 4.355 3.046 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.849 1.679 2.738 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.732 0.497 2.001 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.351 -2.877 -0.790 0.00 0.00 +0.129 A ATOM 26 C LIG 1 1.783 -1.586 -0.817 0.00 0.00 +0.041 A ATOM 27 C LIG 1 2.612 -0.454 -0.759 0.00 0.00 +0.026 A ATOM 28 C LIG 1 3.995 -0.595 -0.623 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.553 -1.877 -0.585 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.737 -3.011 -0.666 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 4.912 0.575 -0.544 0.00 0.00 +0.244 C ATOM 32 N LIG 1 4.379 1.762 -0.082 0.00 0.00 -0.310 N ATOM 33 H LIG 1 3.441 1.793 0.295 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 6.097 0.461 -0.841 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 5.211 2.947 0.037 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 6.138 2.877 1.236 0.00 0.00 +0.184 C BRANCH 36 37 ATOM 37 S LIG 1 7.356 4.172 1.200 0.00 0.00 -0.032 S ATOM 38 O LIG 1 8.061 4.138 2.469 0.00 0.00 -0.175 OA ATOM 39 O LIG 1 6.710 5.392 0.754 0.00 0.00 -0.175 OA ATOM 40 C LIG 1 8.502 3.655 -0.058 0.00 0.00 +0.194 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 31 BRANCH 25 42 ATOM 41 C LIG 1 2.027 -5.223 -1.084 0.00 0.00 +0.277 C ATOM 42 O LIG 1 1.477 -3.931 -0.867 0.00 0.00 -0.494 OA ENDBRANCH 25 42 ENDBRANCH 1 26 BRANCH 2 43 ATOM 43 C LIG 1 -0.398 -1.285 1.477 0.00 0.00 +0.081 C ATOM 44 C LIG 1 0.260 -2.567 1.985 0.00 0.00 +0.030 C ATOM 45 C LIG 1 0.303 -0.036 2.007 0.00 0.00 +0.030 C ENDBRANCH 2 43 TORSDOF 9