REMARK Name = BDB047422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 0.080 0.973 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.550 -0.488 0.250 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.883 -0.304 0.657 0.00 0.00 +0.027 A ATOM 4 C LIG 1 2.218 0.463 1.782 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.148 1.015 2.502 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.184 0.828 2.105 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.582 0.631 2.227 0.00 0.00 -0.264 N ATOM 8 C LIG 1 4.668 -0.190 1.636 0.00 0.00 +0.121 C ATOM 9 C LIG 1 5.705 -0.547 2.719 0.00 0.00 +0.106 C ATOM 10 N LIG 1 6.290 0.671 3.271 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 6.995 0.433 3.969 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 5.238 1.469 3.922 0.00 0.00 +0.178 C ATOM 13 C LIG 1 3.955 1.677 3.095 0.00 0.00 +0.234 C ATOM 14 O LIG 1 3.283 2.689 3.309 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 5.372 0.541 0.462 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 4.591 0.435 -0.736 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 5.157 1.160 -1.828 0.00 0.00 +0.195 C BRANCH 17 18 ATOM 18 C LIG 1 6.272 0.380 -2.478 0.00 0.00 -0.021 A ATOM 19 C LIG 1 7.560 0.925 -2.585 0.00 0.00 +0.026 A ATOM 20 C LIG 1 8.583 0.191 -3.187 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 10.161 0.867 -3.303 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 8.338 -1.084 -3.693 0.00 0.00 +0.020 A ATOM 23 C LIG 1 7.060 -1.633 -3.595 0.00 0.00 +0.002 A ATOM 24 C LIG 1 6.034 -0.905 -2.990 0.00 0.00 +0.006 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 O LIG 1 -1.824 -0.029 0.697 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.181 -0.664 -0.531 0.00 0.00 +0.231 C BRANCH 26 27 ATOM 27 C LIG 1 -3.699 -0.645 -0.667 0.00 0.00 +0.069 C BRANCH 27 28 ATOM 28 C LIG 1 -4.257 0.776 -0.701 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 O LIG 1 -5.651 0.766 -1.010 0.00 0.00 -0.375 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.473 0.535 0.136 0.00 0.00 +0.198 C BRANCH 30 32 ATOM 31 C LIG 1 -8.616 -0.807 -0.215 0.00 0.00 +0.125 A ATOM 32 C LIG 1 -7.907 0.403 -0.317 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -8.544 1.527 -0.874 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -9.867 1.458 -1.308 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -10.569 0.264 -1.189 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -9.948 -0.863 -0.643 0.00 0.00 +0.046 A BRANCH 31 38 ATOM 37 C LIG 1 -8.503 -3.160 0.137 0.00 0.00 +0.277 C ATOM 38 O LIG 1 -7.939 -1.868 0.330 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 13