REMARK Name = BDB022339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.485 0.623 1.121 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -3.205 0.591 0.362 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.598 1.791 -0.051 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.407 1.733 -0.790 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.806 0.509 -1.099 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.371 -0.692 -0.678 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -3.188 3.040 0.307 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -2.561 4.288 -0.095 0.00 0.00 +0.152 C ATOM 9 C LIG 1 -4.333 3.105 1.083 0.00 0.00 +0.253 A ATOM 10 O LIG 1 -4.862 4.150 1.458 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.561 -0.630 0.060 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -4.966 1.826 1.463 0.00 0.00 +0.093 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -5.096 -0.599 1.410 0.00 0.00 -0.334 N ATOM 14 H LIG 1 -5.063 -1.209 0.590 0.00 0.00 +0.147 HD BRANCH 13 16 ATOM 15 C LIG 1 -6.470 -2.156 2.687 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -6.417 -0.767 2.050 0.00 0.00 +0.135 C BRANCH 16 17 ATOM 17 C LIG 1 -7.554 -0.624 1.038 0.00 0.00 +0.149 A ATOM 18 N LIG 1 -7.427 -1.267 -0.148 0.00 0.00 -0.238 NA ATOM 19 C LIG 1 -8.436 -1.107 -1.024 0.00 0.00 +0.114 A ATOM 20 C LIG 1 -9.554 -0.351 -0.766 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -9.593 0.251 0.468 0.00 0.00 +0.114 A ATOM 22 N LIG 1 -8.617 0.130 1.387 0.00 0.00 -0.238 NA ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 N LIG 1 -0.781 -1.948 -0.901 0.00 0.00 -0.313 N ATOM 24 H LIG 1 -1.460 -2.696 -1.024 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 0.532 -2.333 -1.254 0.00 0.00 +0.055 A ATOM 26 C LIG 1 0.754 -3.484 -2.015 0.00 0.00 +0.080 A ATOM 27 CL LIG 1 -0.543 -4.496 -2.533 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 2.055 -3.811 -2.352 0.00 0.00 +0.134 A ATOM 29 N LIG 1 3.137 -3.082 -1.996 0.00 0.00 -0.239 NA ATOM 30 C LIG 1 2.945 -1.963 -1.263 0.00 0.00 +0.123 A ATOM 31 C LIG 1 1.655 -1.586 -0.875 0.00 0.00 +0.068 A BRANCH 30 32 ATOM 32 N LIG 1 4.055 -1.216 -0.870 0.00 0.00 -0.315 N ATOM 33 C LIG 1 3.942 0.246 -0.895 0.00 0.00 +0.107 C ATOM 34 C LIG 1 5.215 0.894 -1.441 0.00 0.00 +0.032 C ATOM 35 C LIG 1 6.474 0.445 -0.681 0.00 0.00 +0.078 C ATOM 36 C LIG 1 6.437 -1.061 -0.366 0.00 0.00 +0.032 C ATOM 37 C LIG 1 5.360 -1.807 -1.151 0.00 0.00 +0.107 C BRANCH 35 38 ATOM 38 C LIG 1 6.649 1.258 0.609 0.00 0.00 +0.218 C ATOM 39 N LIG 1 7.850 1.141 1.305 0.00 0.00 -0.307 N ATOM 40 C LIG 1 7.985 1.893 2.543 0.00 0.00 +0.131 C ATOM 41 C LIG 1 9.097 0.651 0.738 0.00 0.00 +0.131 C ATOM 42 O LIG 1 5.736 1.976 1.023 0.00 0.00 -0.275 OA ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 7