REMARK Name = BDB020278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.248 0.429 0.379 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.003 0.084 0.897 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.985 1.196 0.991 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.059 0.922 2.065 0.00 0.00 +0.143 C ATOM 5 N LIG 1 2.635 -0.409 1.891 0.00 0.00 -0.263 N ATOM 6 C LIG 1 3.816 -0.514 1.163 0.00 0.00 +0.408 C ATOM 7 O LIG 1 4.549 0.446 0.943 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.650 -1.485 1.951 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.557 -1.284 0.887 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.530 1.612 0.147 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 1.667 1.467 -0.372 0.00 0.00 +0.235 C ATOM 12 N LIG 1 2.264 2.704 -0.472 0.00 0.00 -0.309 N ATOM 13 H LIG 1 2.007 3.439 0.172 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.740 0.626 -1.268 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.991 3.088 -1.659 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 4.017 4.097 -1.257 0.00 0.00 +0.007 A ATOM 17 S LIG 1 3.807 5.754 -1.633 0.00 0.00 -0.100 S ATOM 18 C LIG 1 5.285 6.177 -0.883 0.00 0.00 +0.045 A ATOM 19 C LIG 1 5.926 5.081 -0.351 0.00 0.00 +0.008 A ATOM 20 C LIG 1 5.195 3.879 -0.568 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.322 -0.670 0.138 0.00 0.00 +0.144 C BRANCH 21 25 ATOM 22 N LIG 1 -5.003 -1.040 3.499 0.00 0.00 -0.181 NA ATOM 23 C LIG 1 -3.632 -1.562 3.695 0.00 0.00 +0.109 C ATOM 24 C LIG 1 -2.688 -0.914 2.678 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -3.345 -0.642 1.307 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -4.508 -1.628 1.109 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -5.583 -1.436 2.182 0.00 0.00 +0.109 C BRANCH 22 29 ATOM 28 C LIG 1 -7.363 -0.139 4.490 0.00 0.00 +0.215 C ATOM 29 S LIG 1 -6.023 -1.257 4.849 0.00 0.00 +0.029 S ATOM 30 O LIG 1 -5.328 -0.752 6.014 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 -6.522 -2.615 4.811 0.00 0.00 -0.158 OA ENDBRANCH 22 29 ENDBRANCH 21 25 BRANCH 21 32 ATOM 32 N LIG 1 -3.050 -0.356 -1.119 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -3.083 0.666 -1.214 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.477 -0.953 -2.333 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -1.108 -0.354 -2.705 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -0.830 -0.456 -4.200 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -1.853 0.341 -5.011 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.229 0.416 -4.347 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.498 -0.810 -3.482 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 21 32 ENDBRANCH 1 21 BRANCH 6 40 ATOM 40 O LIG 1 4.038 -1.804 0.698 0.00 0.00 -0.410 OA BRANCH 40 41 ATOM 41 C LIG 1 5.153 -1.895 -0.140 0.00 0.00 +0.151 A ATOM 42 C LIG 1 6.366 -2.382 0.349 0.00 0.00 +0.083 A ATOM 43 CL LIG 1 6.548 -2.850 1.998 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 7.455 -2.499 -0.516 0.00 0.00 +0.024 A ATOM 45 C LIG 1 7.321 -2.140 -1.861 0.00 0.00 +0.002 A ATOM 46 C LIG 1 6.099 -1.667 -2.345 0.00 0.00 +0.004 A ATOM 47 C LIG 1 5.006 -1.549 -1.486 0.00 0.00 +0.048 A ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 10