REMARK Name = BDB020335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.562 0.106 0.576 0.00 0.00 +0.408 C ATOM 2 N LIG 1 -4.402 -0.026 -0.179 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.110 0.135 0.501 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -1.952 -0.601 -0.208 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -1.976 -0.323 -1.672 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.962 0.244 -2.434 0.00 0.00 +0.234 C ATOM 7 O LIG 1 -1.124 0.442 -3.644 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -3.266 -0.608 -2.314 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -4.404 0.161 -1.634 0.00 0.00 +0.130 C ATOM 10 O LIG 1 -5.566 0.267 1.792 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.982 -2.112 0.126 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -1.344 -2.910 -0.793 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -1.115 -2.488 -1.685 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -2.422 -2.556 1.185 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -1.349 -4.347 -0.685 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.234 -4.882 -1.523 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.467 -5.160 -3.199 0.00 0.00 -0.100 S ATOM 18 C LIG 1 1.142 -5.700 -3.398 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.846 -5.679 -2.215 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.049 -5.211 -1.130 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 -6.707 0.016 -0.208 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 -11.706 0.192 2.526 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -10.391 0.200 1.791 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -9.973 1.305 1.008 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -10.831 2.540 0.883 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -8.714 1.248 0.372 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 -8.125 2.581 -0.571 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 -7.918 0.102 0.495 0.00 0.00 +0.152 A ATOM 29 C LIG 1 -8.347 -1.000 1.228 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -9.574 -0.944 1.881 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 0.393 0.665 -1.790 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 N LIG 1 1.022 -0.544 -1.170 0.00 0.00 -0.292 NA ATOM 33 C LIG 1 1.494 -1.451 -2.233 0.00 0.00 +0.106 C BRANCH 32 34 ATOM 34 C LIG 1 2.053 -0.269 -0.147 0.00 0.00 +0.057 C ATOM 35 C LIG 1 2.307 -1.512 0.729 0.00 0.00 +0.019 C ATOM 36 C LIG 1 3.264 -1.187 1.878 0.00 0.00 +0.010 C ATOM 37 C LIG 1 4.612 -0.626 1.391 0.00 0.00 -0.015 C ATOM 38 C LIG 1 5.491 -0.211 2.586 0.00 0.00 +0.091 C ATOM 39 N LIG 1 6.831 -0.308 2.022 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 6.874 -1.582 1.319 0.00 0.00 +0.085 C ATOM 41 C LIG 1 5.481 -1.703 0.695 0.00 0.00 +0.023 C ATOM 42 C LIG 1 4.368 0.583 0.451 0.00 0.00 +0.010 C ATOM 43 C LIG 1 3.384 0.284 -0.685 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 7.940 -0.046 2.938 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 8.021 -0.893 4.190 0.00 0.00 -0.033 A ATOM 46 C LIG 1 8.735 -2.100 4.198 0.00 0.00 +0.005 A ATOM 47 C LIG 1 8.810 -2.877 5.356 0.00 0.00 +0.000 A ATOM 48 C LIG 1 8.174 -2.456 6.523 0.00 0.00 +0.000 A ATOM 49 C LIG 1 7.466 -1.256 6.532 0.00 0.00 +0.000 A ATOM 50 C LIG 1 7.392 -0.479 5.374 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 0.197 1.925 -0.906 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 -0.459 3.121 -1.615 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 0.398 3.695 -2.749 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 -0.233 4.969 -3.330 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N LIG 1 0.514 5.496 -4.484 0.00 0.00 -0.308 NA ATOM 56 C LIG 1 -0.277 6.523 -5.169 0.00 0.00 +0.104 C ATOM 57 C LIG 1 1.813 6.048 -4.100 0.00 0.00 +0.104 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 6 31 TORSDOF 15