REMARK Name = BDB020341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.240 -1.055 -1.501 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -1.232 -0.179 -1.104 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.203 0.169 -2.125 0.00 0.00 +0.179 C ATOM 4 C LIG 1 0.672 1.382 -1.731 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -0.071 2.490 -1.121 0.00 0.00 -0.263 N ATOM 6 C LIG 1 0.423 3.786 -1.072 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -0.151 4.697 -0.483 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -1.234 2.159 -0.305 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -1.268 0.678 0.087 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -2.227 -1.554 -2.632 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.793 -0.976 -2.411 0.00 0.00 +0.235 C ATOM 12 N LIG 1 0.813 -1.981 -1.472 0.00 0.00 -0.310 N ATOM 13 H LIG 1 0.125 -1.955 -0.731 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.598 -0.912 -3.340 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 1.814 -3.018 -1.457 0.00 0.00 +0.139 C BRANCH 15 16 ATOM 16 C LIG 1 2.864 -2.698 -0.424 0.00 0.00 -0.027 A ATOM 17 C LIG 1 2.788 -3.240 0.870 0.00 0.00 +0.051 A ATOM 18 C LIG 1 3.736 -2.905 1.846 0.00 0.00 +0.125 A ATOM 19 C LIG 1 4.765 -1.996 1.534 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.841 -1.462 0.236 0.00 0.00 +0.009 A ATOM 21 C LIG 1 3.898 -1.806 -0.731 0.00 0.00 +0.006 A BRANCH 18 22 ATOM 22 O LIG 1 3.742 -3.399 3.126 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 2.787 -4.404 3.450 0.00 0.00 +0.277 C ENDBRANCH 18 22 BRANCH 19 24 ATOM 24 C LIG 1 5.818 -1.605 2.546 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 6.923 -2.561 2.570 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 6.537 -3.464 2.851 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 7.259 -2.691 1.617 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 28 ATOM 28 C LIG 1 -3.372 -1.419 -0.494 0.00 0.00 +0.141 C BRANCH 28 30 ATOM 29 C LIG 1 -5.228 -0.482 -2.032 0.00 0.00 +0.006 C ATOM 30 C LIG 1 -4.538 -0.430 -0.672 0.00 0.00 +0.025 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 N LIG 1 -3.683 -2.845 -0.676 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -3.929 -3.026 -1.652 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.573 -3.537 0.255 0.00 0.00 +0.054 C ATOM 34 C LIG 1 -6.048 -3.495 -0.179 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -6.928 -4.336 0.746 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -6.764 -3.926 2.206 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.303 -3.980 2.642 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -4.411 -3.137 1.731 0.00 0.00 +0.019 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 1 28 BRANCH 6 39 ATOM 39 O LIG 1 1.630 3.915 -1.749 0.00 0.00 -0.410 OA BRANCH 39 40 ATOM 40 C LIG 1 2.258 5.144 -1.519 0.00 0.00 +0.152 A ATOM 41 C LIG 1 3.170 5.290 -0.465 0.00 0.00 +0.086 A ATOM 42 CL LIG 1 3.488 3.931 0.568 0.00 0.00 -0.079 Cl ATOM 43 C LIG 1 3.828 6.523 -0.265 0.00 0.00 -0.026 A ATOM 44 C LIG 1 4.807 6.673 0.872 0.00 0.00 +0.045 C ATOM 45 C LIG 1 3.555 7.593 -1.154 0.00 0.00 -0.046 A ATOM 46 C LIG 1 4.212 8.941 -1.008 0.00 0.00 +0.044 C ATOM 47 C LIG 1 2.648 7.406 -2.215 0.00 0.00 +0.007 A ATOM 48 C LIG 1 2.006 6.186 -2.405 0.00 0.00 +0.048 A ENDBRANCH 39 40 ENDBRANCH 6 39 TORSDOF 12