REMARK Name = BDB017576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.219 -1.045 -0.814 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 -0.048 0.336 -0.291 0.00 0.00 +0.103 C ATOM 3 C LIG 1 1.358 0.610 0.287 0.00 0.00 +0.120 C ATOM 4 N LIG 1 2.384 0.477 -0.775 0.00 0.00 -0.326 N ATOM 5 C LIG 1 2.085 -0.540 -1.804 0.00 0.00 +0.120 C ATOM 6 C LIG 1 1.066 -1.590 -1.308 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.691 0.537 -0.262 0.00 0.00 +0.048 A ATOM 8 C LIG 1 4.342 1.776 -0.064 0.00 0.00 +0.063 A ATOM 9 CL LIG 1 3.588 3.273 -0.508 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 5.632 1.842 0.471 0.00 0.00 +0.035 A ATOM 11 C LIG 1 6.307 0.669 0.817 0.00 0.00 +0.038 A ATOM 12 C LIG 1 5.674 -0.567 0.652 0.00 0.00 +0.015 A ATOM 13 C LIG 1 4.382 -0.626 0.117 0.00 0.00 +0.025 A BRANCH 11 14 ATOM 14 C LIG 1 7.676 0.784 1.387 0.00 0.00 +0.244 C ATOM 15 N LIG 1 8.535 -0.267 1.124 0.00 0.00 -0.308 N ATOM 16 H LIG 1 8.259 -0.976 0.458 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 7.987 1.783 2.026 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 9.896 -0.254 1.559 0.00 0.00 +0.073 C ATOM 19 C LIG 1 11.002 0.059 0.589 0.00 0.00 +0.024 C ATOM 20 C LIG 1 10.851 -1.333 1.127 0.00 0.00 +0.024 C ENDBRANCH 15 18 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 -1.260 -1.093 -1.853 0.00 0.00 +0.119 C BRANCH 21 37 ATOM 22 C LIG 1 -5.393 1.713 -2.180 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -4.674 0.625 -1.425 0.00 0.00 -0.039 A ATOM 24 C LIG 1 -5.224 -0.077 -0.323 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -4.491 -1.178 0.172 0.00 0.00 +0.051 A ATOM 26 N LIG 1 -5.049 -2.023 1.136 0.00 0.00 -0.322 N ATOM 27 H LIG 1 -4.547 -2.845 1.445 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -6.313 -1.889 1.624 0.00 0.00 +0.254 A ATOM 29 C LIG 1 -7.055 -0.670 1.219 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -8.383 -0.446 1.893 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -9.185 0.686 1.247 0.00 0.00 +0.023 C ATOM 32 C LIG 1 -8.281 1.875 0.958 0.00 0.00 +0.102 C ATOM 33 N LIG 1 -7.157 1.443 0.133 0.00 0.00 -0.343 N ATOM 34 H LIG 1 -6.482 2.190 -0.007 0.00 0.00 +0.146 HD ATOM 35 O LIG 1 -6.789 -2.715 2.397 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -3.218 -1.502 -0.308 0.00 0.00 +0.031 A ATOM 37 C LIG 1 -2.639 -0.750 -1.330 0.00 0.00 -0.031 A ATOM 38 C LIG 1 -6.526 0.219 0.351 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -3.379 0.297 -1.887 0.00 0.00 +0.009 A ENDBRANCH 21 37 ENDBRANCH 1 21 TORSDOF 5