REMARK Name = BDB058130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.564 1.111 -0.048 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.101 -0.192 -0.250 0.00 0.00 +0.015 A ATOM 3 C LIG 1 1.277 -0.455 -0.273 0.00 0.00 +0.024 A ATOM 4 C LIG 1 2.218 0.567 -0.106 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.734 1.873 0.081 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.361 2.146 0.105 0.00 0.00 +0.015 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.864 0.462 0.440 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -2.486 -0.419 0.758 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.013 1.447 -0.017 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.390 2.560 -0.365 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -7.088 -0.032 -2.090 0.00 0.00 +0.030 C ATOM 12 C LIG 1 -6.438 0.744 -0.922 0.00 0.00 +0.043 C ATOM 13 N LIG 1 -7.042 0.489 0.406 0.00 0.00 -0.180 NA ATOM 14 C LIG 1 -6.469 -0.582 1.239 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -7.186 -0.572 2.611 0.00 0.00 +0.030 C ATOM 16 C LIG 1 -6.641 -1.996 0.646 0.00 0.00 +0.030 C ATOM 17 C LIG 1 -4.963 -0.288 1.499 0.00 0.00 +0.046 C ATOM 18 C LIG 1 -4.313 0.649 0.468 0.00 0.00 +0.077 C ATOM 19 C LIG 1 -4.921 0.438 -0.917 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -6.651 2.250 -1.197 0.00 0.00 +0.030 C BRANCH 13 21 ATOM 21 O LIG 1 -8.470 0.294 0.251 0.00 0.00 -0.311 OA ATOM 22 H LIG 1 -8.824 1.088 0.694 0.00 0.00 +0.237 HD ENDBRANCH 13 21 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 23 ATOM 23 N LIG 1 3.601 0.365 -0.114 0.00 0.00 -0.284 N ATOM 24 H LIG 1 4.181 1.184 0.001 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 4.418 -0.747 -0.284 0.00 0.00 +0.221 A ATOM 26 N LIG 1 5.738 -0.495 -0.224 0.00 0.00 -0.197 NA ATOM 27 C LIG 1 6.627 -1.501 -0.393 0.00 0.00 +0.159 A ATOM 28 C LIG 1 6.165 -2.785 -0.617 0.00 0.00 +0.184 A ATOM 29 C LIG 1 4.805 -2.978 -0.652 0.00 0.00 +0.150 A ATOM 30 N LIG 1 3.922 -1.974 -0.490 0.00 0.00 -0.220 NA BRANCH 28 31 ATOM 31 N LIG 1 7.043 -3.904 -0.836 0.00 0.00 +0.061 N ATOM 32 O LIG 1 8.126 -3.683 -1.399 0.00 0.00 -0.126 OA ATOM 33 O LIG 1 6.647 -5.020 -0.476 0.00 0.00 -0.126 OA ENDBRANCH 28 31 BRANCH 27 34 ATOM 34 N LIG 1 8.010 -1.228 -0.273 0.00 0.00 -0.297 N ATOM 35 H LIG 1 8.550 -1.752 -0.965 0.00 0.00 +0.154 HD BRANCH 34 36 ATOM 36 C LIG 1 8.672 -0.054 0.146 0.00 0.00 +0.034 A ATOM 37 C LIG 1 9.995 0.163 -0.268 0.00 0.00 +0.043 A ATOM 38 C LIG 1 10.700 1.293 0.152 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 12.316 1.540 -0.387 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 10.109 2.219 1.006 0.00 0.00 +0.020 A ATOM 41 C LIG 1 8.807 2.005 1.449 0.00 0.00 +0.003 A ATOM 42 C LIG 1 8.101 0.873 1.027 0.00 0.00 +0.023 A ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 23 25 ENDBRANCH 4 23 TORSDOF 8