REMARK Name = BDB020377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.150 -0.039 2.110 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.926 -0.315 0.743 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.023 0.626 0.039 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.439 0.356 0.440 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -1.790 -1.074 0.220 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -0.823 -2.064 0.738 0.00 0.00 +0.128 C ATOM 7 C LIG 1 0.630 -1.697 0.362 0.00 0.00 +0.127 C ATOM 8 O LIG 1 0.503 0.840 2.681 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.118 -1.394 0.095 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -3.398 -2.722 0.164 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -4.816 -2.782 0.330 0.00 0.00 +0.234 C ATOM 12 C LIG 1 -5.281 -1.442 -0.260 0.00 0.00 +0.102 C ATOM 13 C LIG 1 -6.455 -0.846 0.515 0.00 0.00 +0.040 C ATOM 14 C LIG 1 -5.602 -1.465 -1.762 0.00 0.00 +0.040 C ATOM 15 N LIG 1 -4.099 -0.567 -0.083 0.00 0.00 -0.226 NA BRANCH 11 16 ATOM 16 C LIG 1 -5.406 -4.043 -0.262 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -6.653 -4.504 0.189 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -7.227 -5.655 -0.353 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.563 -6.362 -1.352 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.324 -5.920 -1.809 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.750 -4.768 -1.269 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 5 9 BRANCH 3 22 ATOM 22 C LIG 1 0.521 2.094 0.107 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -0.406 3.072 -0.185 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -1.314 2.830 -0.557 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 1.709 2.366 0.293 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -0.037 4.469 -0.275 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -0.092 4.936 -1.708 0.00 0.00 -0.030 A ATOM 28 C LIG 1 -1.109 5.810 -2.131 0.00 0.00 +0.016 A ATOM 29 C LIG 1 -1.165 6.228 -3.479 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -0.199 5.750 -4.367 0.00 0.00 +0.048 A ATOM 31 N LIG 1 -0.479 6.290 -5.603 0.00 0.00 -0.359 N ATOM 32 H LIG 1 0.057 6.110 -6.441 0.00 0.00 +0.165 HD ATOM 33 C LIG 1 -1.577 7.106 -5.526 0.00 0.00 +0.103 A ATOM 34 C LIG 1 0.825 4.881 -3.974 0.00 0.00 +0.026 A ATOM 35 C LIG 1 -2.024 7.083 -4.226 0.00 0.00 +0.066 A ATOM 36 CL LIG 1 -3.365 7.926 -3.608 0.00 0.00 -0.081 Cl ATOM 37 C LIG 1 0.861 4.486 -2.632 0.00 0.00 +0.007 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 1 38 ATOM 38 C LIG 1 2.271 -0.873 2.809 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 N LIG 1 2.291 -0.754 4.295 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 2.610 0.580 4.804 0.00 0.00 +0.105 C ATOM 41 C LIG 1 1.067 -1.263 4.911 0.00 0.00 +0.105 C ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C LIG 1 3.630 -0.550 2.144 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 4.782 -1.417 2.665 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 6.149 -1.015 2.096 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 6.250 -1.181 0.573 0.00 0.00 +0.084 C BRANCH 45 47 ATOM 46 C LIG 1 7.689 -1.412 -1.342 0.00 0.00 +0.104 C ATOM 47 N LIG 1 7.627 -1.024 0.070 0.00 0.00 -0.308 NA ATOM 48 C LIG 1 8.114 0.350 0.222 0.00 0.00 +0.104 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 1 38 TORSDOF 12