REMARK Name = BDB029032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.622 0.531 1.873 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.081 -0.352 0.933 0.00 0.00 +0.151 A ATOM 3 C LIG 1 -3.009 0.301 0.157 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.591 -0.418 -0.952 0.00 0.00 +0.265 A ATOM 5 N LIG 1 -3.076 -1.713 -1.103 0.00 0.00 -0.283 N ATOM 6 C LIG 1 -2.131 -2.268 -0.222 0.00 0.00 +0.202 A ATOM 7 C LIG 1 -3.583 -2.512 -2.203 0.00 0.00 +0.155 C ATOM 8 O LIG 1 -4.454 0.072 -1.675 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.155 1.622 0.664 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.637 -1.622 0.805 0.00 0.00 -0.198 NA ATOM 11 C LIG 1 -2.280 1.730 1.731 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.000 2.720 0.227 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.460 3.999 0.026 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.263 5.071 -0.406 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.628 4.846 -0.631 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.167 3.568 -0.427 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.851 3.282 -0.697 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.363 2.512 -0.001 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -3.579 6.386 -0.600 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -2.381 6.528 -0.382 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -4.327 7.437 -1.038 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -3.882 8.332 -1.173 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.320 7.332 -1.222 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.453 5.864 -1.052 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.346 5.480 -1.158 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 N LIG 1 -1.709 -3.565 -0.481 0.00 0.00 -0.307 N ATOM 27 C LIG 1 -1.939 -4.542 0.586 0.00 0.00 +0.132 C ATOM 28 C LIG 1 -0.374 -3.679 -1.070 0.00 0.00 +0.132 C ENDBRANCH 6 26 BRANCH 1 29 ATOM 29 C LIG 1 -0.616 0.237 2.877 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 1.172 -1.307 2.316 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.481 -1.989 2.617 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.751 0.013 2.253 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.389 0.948 1.773 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 4.518 -1.723 0.661 0.00 0.00 +0.123 A ATOM 35 N LIG 1 4.667 -3.063 0.759 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.717 -3.787 1.395 0.00 0.00 +0.134 A ATOM 37 C LIG 1 2.567 -3.244 1.928 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 1.428 -4.275 2.715 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 2.377 -1.866 1.816 0.00 0.00 +0.057 A ATOM 40 C LIG 1 3.384 -1.110 1.208 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 5.474 1.484 0.062 0.00 0.00 +0.030 C ATOM 42 C LIG 1 5.143 0.225 -0.738 0.00 0.00 +0.097 C ATOM 43 N LIG 1 5.537 -0.977 0.050 0.00 0.00 -0.308 N ATOM 44 C LIG 1 6.594 -1.780 -0.594 0.00 0.00 +0.135 C ATOM 45 C LIG 1 6.204 -2.094 -2.049 0.00 0.00 +0.179 C ATOM 46 O LIG 1 5.801 -0.952 -2.825 0.00 0.00 -0.376 OA ATOM 47 C LIG 1 5.891 0.279 -2.097 0.00 0.00 +0.182 C ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 8