REMARK Name = BDB020323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.782 -2.577 -0.821 0.00 0.00 +0.141 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 -0.960 -0.303 -2.925 0.00 0.00 +0.179 C ATOM 3 N LIG 1 -0.606 -1.723 -3.216 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -0.748 -2.796 -2.353 0.00 0.00 +0.233 C ATOM 5 O LIG 1 -0.702 -3.960 -2.775 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -0.110 -1.971 -4.575 0.00 0.00 +0.127 C ATOM 7 C LIG 1 1.192 -1.173 -4.799 0.00 0.00 +0.130 C ATOM 8 N LIG 1 1.124 0.164 -4.198 0.00 0.00 -0.263 N ATOM 9 C LIG 1 2.282 0.778 -3.750 0.00 0.00 +0.408 C ATOM 10 O LIG 1 3.407 0.329 -3.940 0.00 0.00 -0.226 OA ATOM 11 C LIG 1 -0.223 0.653 -3.893 0.00 0.00 +0.143 C BRANCH 2 13 ATOM 12 O LIG 1 -3.198 -0.886 -3.721 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -2.480 -0.086 -3.114 0.00 0.00 +0.235 C ATOM 14 N LIG 1 -3.078 1.056 -2.664 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.072 1.082 -2.851 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -2.517 2.176 -1.936 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 -2.273 3.321 -2.875 0.00 0.00 +0.007 A ATOM 18 S LIG 1 -1.326 4.647 -2.332 0.00 0.00 -0.100 S ATOM 19 C LIG 1 -1.455 5.446 -3.835 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -2.212 4.734 -4.737 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -2.691 3.511 -4.182 0.00 0.00 +0.013 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 BRANCH 9 22 ATOM 22 O LIG 1 2.009 1.942 -3.039 0.00 0.00 -0.410 OA BRANCH 22 23 ATOM 23 C LIG 1 3.086 2.615 -2.440 0.00 0.00 +0.151 A ATOM 24 C LIG 1 3.343 3.941 -2.793 0.00 0.00 +0.083 A ATOM 25 CL LIG 1 2.442 4.732 -4.031 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 4.343 4.648 -2.125 0.00 0.00 +0.024 A ATOM 27 C LIG 1 5.071 4.033 -1.101 0.00 0.00 +0.002 A ATOM 28 C LIG 1 4.799 2.712 -0.744 0.00 0.00 +0.004 A ATOM 29 C LIG 1 3.804 2.000 -1.413 0.00 0.00 +0.048 A ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 N LIG 1 -1.856 -1.655 -0.382 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -1.564 -1.190 0.476 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.123 -2.373 -0.122 0.00 0.00 +0.054 C ATOM 33 C LIG 1 -4.307 -1.389 -0.237 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -5.100 -1.204 1.059 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -4.183 -0.925 2.259 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -3.520 0.462 2.148 0.00 0.00 +0.091 C ATOM 37 N LIG 1 -3.074 0.717 3.520 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -4.159 0.254 4.395 0.00 0.00 +0.085 C ATOM 39 C LIG 1 -4.979 -0.735 3.562 0.00 0.00 +0.023 C ATOM 40 C LIG 1 -3.134 -2.062 2.427 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.114 -3.055 1.257 0.00 0.00 +0.019 C BRANCH 37 42 ATOM 42 C LIG 1 -2.727 2.119 3.772 0.00 0.00 +0.119 C BRANCH 42 43 ATOM 43 C LIG 1 -1.565 2.621 2.938 0.00 0.00 -0.033 A ATOM 44 C LIG 1 -0.309 2.002 3.009 0.00 0.00 +0.005 A ATOM 45 C LIG 1 0.768 2.496 2.269 0.00 0.00 +0.000 A ATOM 46 C LIG 1 0.601 3.607 1.446 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -0.640 4.234 1.373 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -1.718 3.745 2.111 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 30 32 ENDBRANCH 1 30 BRANCH 1 49 ATOM 49 C LIG 1 0.623 -2.138 -0.357 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 0.849 -2.332 1.148 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 C LIG 1 2.331 -2.242 1.542 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 2.904 -0.833 1.348 0.00 0.00 +0.084 C BRANCH 52 53 ATOM 53 N LIG 1 4.334 -0.642 1.619 0.00 0.00 -0.302 NA ATOM 54 C LIG 1 5.194 -1.371 0.677 0.00 0.00 +0.084 C ATOM 55 C LIG 1 6.661 -0.984 0.873 0.00 0.00 +0.015 C ATOM 56 C LIG 1 7.104 -1.209 2.316 0.00 0.00 +0.002 C ATOM 57 C LIG 1 6.150 -0.514 3.282 0.00 0.00 +0.015 C ATOM 58 C LIG 1 4.697 -0.916 3.013 0.00 0.00 +0.084 C ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 15