REMARK Name = BDB041196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.073 -0.670 0.538 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.446 -1.517 0.755 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.915 -1.767 1.647 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.453 -0.949 0.613 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.292 -0.359 -0.261 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.611 -0.582 -0.111 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -4.147 -1.373 0.834 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.281 -1.943 1.696 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.510 0.029 -1.096 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -5.708 0.694 -0.776 0.00 0.00 +0.054 A ATOM 11 N LIG 1 -6.540 1.208 -1.732 0.00 0.00 -0.259 NA ATOM 12 C LIG 1 -6.177 1.097 -3.026 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -5.012 0.491 -3.439 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.177 -0.044 -2.464 0.00 0.00 +0.015 A BRANCH 10 15 ATOM 15 C LIG 1 -6.177 0.907 0.657 0.00 0.00 +0.032 C ATOM 16 C LIG 1 -7.294 -0.079 1.002 0.00 0.00 +0.014 C ATOM 17 C LIG 1 -6.651 2.348 0.886 0.00 0.00 +0.014 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.489 -3.041 3.605 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.988 -2.332 2.478 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.359 -0.045 -0.702 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.865 0.092 -0.678 0.00 0.00 -0.030 A ATOM 22 C LIG 1 2.472 1.077 0.115 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.863 1.205 0.150 0.00 0.00 +0.012 A ATOM 24 C LIG 1 4.676 0.339 -0.592 0.00 0.00 +0.017 A ATOM 25 C LIG 1 4.068 -0.636 -1.393 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.676 -0.766 -1.431 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 6.137 0.444 -0.577 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.931 0.513 0.549 0.00 0.00 -0.333 N ATOM 29 C LIG 1 6.502 0.424 1.925 0.00 0.00 +0.150 C ATOM 30 C LIG 1 8.236 0.610 0.148 0.00 0.00 +0.119 A ATOM 31 C LIG 1 8.214 0.560 -1.233 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.899 0.437 -1.658 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 9.366 0.611 -2.193 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.423 -0.485 -2.996 0.00 0.00 -0.164 F ATOM 35 F LIG 1 10.563 0.671 -1.544 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.317 1.699 -3.006 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8