REMARK Name = BDB029025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.994 -4.537 1.779 0.00 0.00 +0.153 C ATOM 2 N LIG 1 0.784 -3.109 1.680 0.00 0.00 -0.302 N ATOM 3 C LIG 1 1.741 -2.358 0.987 0.00 0.00 +0.263 A ATOM 4 O LIG 1 2.729 -2.850 0.449 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 1.440 -0.941 0.959 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.103 0.197 0.424 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.320 1.292 0.749 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.213 0.852 1.438 0.00 0.00 -0.322 N ATOM 9 C LIG 1 0.287 -0.508 1.581 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -0.634 -1.260 2.227 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -0.337 -2.525 2.252 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.345 0.313 -0.319 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.318 1.249 0.065 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.528 1.376 -0.641 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.755 0.548 -1.749 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.780 -0.384 -2.132 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.047 -1.405 -3.501 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 3.584 -0.503 -1.426 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.492 2.402 -0.140 0.00 0.00 +0.245 C ATOM 20 O LIG 1 6.243 3.094 0.841 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.670 2.552 -0.807 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.891 1.982 -1.617 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.333 3.239 -0.479 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.923 0.635 -2.470 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 6.872 -0.036 -3.180 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.826 1.710 1.979 0.00 0.00 +0.218 C BRANCH 26 27 ATOM 27 C LIG 1 -1.610 2.427 0.900 0.00 0.00 +0.233 C ATOM 28 N LIG 1 -2.727 1.859 0.360 0.00 0.00 -0.307 N ATOM 29 H LIG 1 -3.149 2.440 -0.355 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -1.284 3.551 0.510 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.142 0.461 0.399 0.00 0.00 +0.105 C ATOM 32 C LIG 1 -4.649 0.385 0.333 0.00 0.00 -0.006 A ATOM 33 C LIG 1 -5.337 -0.021 -0.821 0.00 0.00 -0.040 A ATOM 34 C LIG 1 -6.735 -0.054 -0.796 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -7.392 0.330 0.361 0.00 0.00 +0.111 A ATOM 36 N LIG 1 -6.762 0.733 1.482 0.00 0.00 -0.263 NA ATOM 37 C LIG 1 -4.608 -0.481 -2.056 0.00 0.00 +0.035 C ATOM 38 C LIG 1 -3.143 -0.052 -2.083 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -5.411 0.755 1.441 0.00 0.00 +0.116 A ATOM 40 C LIG 1 -2.475 -0.332 -0.739 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6