REMARK Name = BDB058141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.793 3.172 0.530 0.00 0.00 +0.221 A ATOM 2 N LIG 1 3.100 2.941 0.313 0.00 0.00 -0.197 NA ATOM 3 C LIG 1 3.994 3.949 0.440 0.00 0.00 +0.159 A ATOM 4 C LIG 1 3.553 5.209 0.800 0.00 0.00 +0.184 A ATOM 5 C LIG 1 2.207 5.376 1.019 0.00 0.00 +0.150 A ATOM 6 N LIG 1 1.319 4.373 0.885 0.00 0.00 -0.220 NA ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 4.435 6.339 0.924 0.00 0.00 +0.061 N ATOM 8 O LIG 1 5.434 6.372 0.188 0.00 0.00 -0.126 OA ATOM 9 O LIG 1 4.127 7.220 1.738 0.00 0.00 -0.126 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 N LIG 1 0.968 2.067 0.357 0.00 0.00 -0.284 N ATOM 11 H LIG 1 1.531 1.280 0.070 0.00 0.00 +0.155 HD BRANCH 10 15 ATOM 12 C LIG 1 -3.182 1.287 0.631 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -2.280 0.282 0.277 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -0.912 0.570 0.192 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -0.410 1.855 0.463 0.00 0.00 +0.034 A ATOM 16 C LIG 1 -1.328 2.842 0.836 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.698 2.564 0.925 0.00 0.00 +0.015 A BRANCH 12 20 ATOM 18 N LIG 1 -5.170 0.077 -0.097 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -4.572 -0.387 -0.765 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -4.646 1.041 0.740 0.00 0.00 +0.244 C ATOM 21 O LIG 1 -5.321 1.698 1.525 0.00 0.00 -0.270 OA BRANCH 18 29 ATOM 22 C LIG 1 -7.674 -3.567 0.623 0.00 0.00 +0.030 C ATOM 23 C LIG 1 -8.115 -2.129 0.966 0.00 0.00 +0.043 C ATOM 24 N LIG 1 -9.028 -1.531 -0.023 0.00 0.00 -0.180 NA ATOM 25 C LIG 1 -8.516 -1.277 -1.387 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -9.294 -0.045 -1.904 0.00 0.00 +0.030 C ATOM 27 C LIG 1 -8.754 -2.425 -2.394 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -7.003 -0.952 -1.367 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -6.583 -0.293 -0.057 0.00 0.00 +0.077 C ATOM 30 C LIG 1 -6.872 -1.212 1.143 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -8.842 -2.189 2.332 0.00 0.00 +0.030 C BRANCH 24 32 ATOM 32 O LIG 1 -10.251 -2.305 -0.109 0.00 0.00 -0.311 OA ATOM 33 H LIG 1 -10.906 -1.673 0.243 0.00 0.00 +0.237 HD ENDBRANCH 24 32 ENDBRANCH 18 29 ENDBRANCH 12 20 ENDBRANCH 10 15 ENDBRANCH 1 10 BRANCH 3 34 ATOM 34 N LIG 1 5.372 3.676 0.260 0.00 0.00 -0.297 N ATOM 35 H LIG 1 5.835 4.441 -0.233 0.00 0.00 +0.154 HD BRANCH 34 36 ATOM 36 C LIG 1 6.035 2.444 0.081 0.00 0.00 +0.032 A ATOM 37 C LIG 1 7.279 2.432 -0.571 0.00 0.00 +0.024 A ATOM 38 C LIG 1 7.999 1.244 -0.746 0.00 0.00 +0.015 A ATOM 39 C LIG 1 7.491 0.042 -0.244 0.00 0.00 +0.037 A ATOM 40 C LIG 1 6.259 0.039 0.415 0.00 0.00 +0.015 A ATOM 41 C LIG 1 5.549 1.233 0.587 0.00 0.00 +0.024 A BRANCH 39 42 ATOM 42 C LIG 1 8.215 -1.249 -0.409 0.00 0.00 +0.248 C ATOM 43 N LIG 1 9.591 -1.161 -0.302 0.00 0.00 -0.282 N ATOM 44 H LIG 1 9.971 -0.269 -0.014 0.00 0.00 +0.155 HD ATOM 45 O LIG 1 7.553 -2.264 -0.589 0.00 0.00 -0.270 OA BRANCH 43 46 ATOM 46 C LIG 1 10.529 -2.204 -0.456 0.00 0.00 +0.034 A ATOM 47 C LIG 1 11.874 -1.894 -0.215 0.00 0.00 +0.025 A ATOM 48 C LIG 1 12.867 -2.870 -0.352 0.00 0.00 +0.022 A ATOM 49 C LIG 1 12.518 -4.161 -0.735 0.00 0.00 +0.041 A ATOM 50 CL LIG 1 13.736 -5.363 -0.906 0.00 0.00 -0.084 Cl ATOM 51 C LIG 1 11.186 -4.482 -0.981 0.00 0.00 +0.022 A ATOM 52 C LIG 1 10.194 -3.504 -0.843 0.00 0.00 +0.025 A ENDBRANCH 43 46 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 3 34 TORSDOF 10