REMARK Name = BDB056684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.862 0.415 -0.863 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.773 1.090 -0.309 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.899 0.587 0.634 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.442 0.901 0.504 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.301 0.689 1.670 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.701 1.293 1.470 0.00 0.00 +0.103 C ATOM 7 N LIG 1 3.428 0.790 0.279 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 2.505 0.240 -0.735 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.142 0.961 -0.782 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -1.309 -0.028 1.621 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -1.678 2.371 -0.982 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -3.025 2.457 -1.752 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -3.581 1.073 -1.724 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -1.318 3.558 -0.104 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -1.762 3.668 1.225 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -1.427 4.780 2.002 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.647 5.795 1.456 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -0.233 7.164 2.412 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -0.200 5.709 0.141 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.536 4.598 -0.637 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -4.040 3.480 -1.270 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -4.114 4.738 -1.891 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -5.016 5.705 -1.438 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.851 5.423 -0.361 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -6.959 6.615 0.198 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -5.795 4.182 0.267 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -4.893 3.216 -0.187 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -4.344 -1.399 0.013 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -3.130 -0.996 -0.538 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -2.161 -1.957 -0.844 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -2.388 -3.308 -0.555 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.584 -3.735 0.046 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -4.552 -2.749 0.329 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -3.859 -5.207 0.402 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -4.079 -5.340 1.924 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -5.123 -5.693 -0.339 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -2.708 -6.166 0.021 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -5.316 -0.492 0.349 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -7.559 0.249 -0.024 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -6.390 -0.528 -0.601 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 4.482 -0.166 0.660 0.00 0.00 +0.084 C BRANCH 41 42 ATOM 42 C LIG 1 5.399 -0.549 -0.511 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 6.503 -1.542 -0.121 0.00 0.00 +0.001 C BRANCH 43 44 ATOM 44 C LIG 1 7.556 -0.948 0.820 0.00 0.00 +0.001 C BRANCH 44 45 ATOM 45 C LIG 1 8.662 -1.942 1.200 0.00 0.00 +0.009 C BRANCH 45 46 ATOM 46 C LIG 1 9.578 -2.361 0.049 0.00 0.00 +0.098 C BRANCH 46 47 ATOM 47 C LIG 1 10.481 -1.248 -0.442 0.00 0.00 +0.235 C ATOM 48 N LIG 1 11.151 -1.565 -1.605 0.00 0.00 -0.197 N ATOM 49 H LIG 1 11.352 -2.527 -1.854 0.00 0.00 +0.182 HD ATOM 50 O LIG 1 10.638 -0.170 0.124 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 O LIG 1 12.116 -0.610 -2.009 0.00 0.00 -0.295 OA ATOM 52 H LIG 1 12.010 0.098 -1.335 0.00 0.00 +0.241 HD ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 7 41 TORSDOF 14