REMARK Name = BDB020901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.978 -0.903 -1.825 0.00 0.00 +0.088 C ATOM 2 C LIG 1 -2.379 0.244 -0.990 0.00 0.00 +0.112 C ATOM 3 C LIG 1 -0.924 0.475 -1.414 0.00 0.00 +0.122 C ATOM 4 N LIG 1 -0.128 -0.755 -1.384 0.00 0.00 -0.299 N ATOM 5 C LIG 1 1.227 -0.803 -1.033 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.931 -1.772 -1.335 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.671 -1.870 -2.156 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -2.116 -2.170 -1.772 0.00 0.00 +0.042 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -5.247 -1.737 -2.381 0.00 0.00 +0.247 C ATOM 10 N LIG 1 -4.364 -1.195 -1.468 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -4.557 -1.325 -0.473 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -4.979 -1.836 -3.577 0.00 0.00 -0.270 OA BRANCH 9 18 ATOM 13 C LIG 1 -10.401 -3.728 -0.572 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -9.059 -3.230 -1.020 0.00 0.00 -0.048 A ATOM 15 C LIG 1 -8.180 -2.634 -0.109 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -6.944 -2.143 -0.536 0.00 0.00 +0.136 A ATOM 17 F LIG 1 -6.143 -1.583 0.383 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -6.558 -2.230 -1.872 0.00 0.00 +0.072 A ATOM 19 C LIG 1 -7.446 -2.815 -2.788 0.00 0.00 +0.016 A ATOM 20 C LIG 1 -8.688 -3.304 -2.367 0.00 0.00 +0.004 A ENDBRANCH 9 18 ENDBRANCH 1 10 BRANCH 2 21 ATOM 21 C LIG 1 -2.474 0.021 0.521 0.00 0.00 +0.220 C ATOM 22 N LIG 1 -1.949 1.040 1.285 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -1.839 1.951 0.866 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -3.022 -0.954 1.028 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.061 0.998 2.728 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -1.250 2.117 3.296 0.00 0.00 +0.007 A ATOM 27 S LIG 1 0.424 1.916 3.606 0.00 0.00 -0.100 S ATOM 28 C LIG 1 0.580 3.521 4.172 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -0.618 4.200 4.136 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -1.675 3.389 3.633 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 5 31 ATOM 31 C LIG 1 1.819 0.389 -0.218 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 N LIG 1 1.999 1.567 -1.115 0.00 0.00 -0.292 NA ATOM 33 C LIG 1 2.091 2.820 -0.370 0.00 0.00 +0.106 C BRANCH 32 34 ATOM 34 C LIG 1 3.005 1.416 -2.187 0.00 0.00 +0.057 C ATOM 35 C LIG 1 2.471 2.129 -3.457 0.00 0.00 +0.019 C ATOM 36 C LIG 1 3.567 2.747 -4.331 0.00 0.00 +0.002 C ATOM 37 C LIG 1 4.806 1.867 -4.401 0.00 0.00 +0.000 C ATOM 38 C LIG 1 5.389 1.558 -3.020 0.00 0.00 +0.002 C ATOM 39 C LIG 1 4.438 1.881 -1.865 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 3.090 -0.028 0.556 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 2.785 -1.011 1.698 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 4.007 -1.322 2.574 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 4.470 -0.112 3.405 0.00 0.00 +0.084 C BRANCH 43 44 ATOM 44 N LIG 1 5.545 -0.344 4.378 0.00 0.00 -0.308 NA ATOM 45 C LIG 1 5.136 -1.213 5.477 0.00 0.00 +0.104 C ATOM 46 C LIG 1 6.779 -0.822 3.761 0.00 0.00 +0.104 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 5 31 TORSDOF 13