REMARK Name = BDB052787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.511 -1.114 2.567 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -1.095 -2.068 1.481 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -1.655 -3.338 2.167 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.647 -4.000 3.108 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.143 -3.075 4.119 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -0.937 -2.764 4.696 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.441 -1.877 3.509 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.129 -2.332 0.320 0.00 0.00 -0.025 A ATOM 9 C LIG 1 0.447 -1.268 -0.379 0.00 0.00 +0.118 A ATOM 10 N LIG 1 1.284 -1.382 -1.436 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 1.557 -2.627 -1.860 0.00 0.00 +0.215 A ATOM 12 C LIG 1 1.040 -3.759 -1.263 0.00 0.00 +0.067 A ATOM 13 C LIG 1 0.185 -3.606 -0.170 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 2.400 -2.823 -2.933 0.00 0.00 -0.473 OA BRANCH 14 15 ATOM 15 C LIG 1 2.823 -1.617 -3.577 0.00 0.00 +0.271 C BRANCH 15 16 ATOM 16 C LIG 1 4.033 -0.999 -2.880 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 4.453 0.156 -3.624 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 5.301 0.928 -2.868 0.00 0.00 +0.157 A ATOM 19 C LIG 1 4.791 1.973 -2.090 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 3.099 2.319 -2.046 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 5.651 2.773 -1.331 0.00 0.00 +0.027 A ATOM 22 C LIG 1 7.033 2.546 -1.349 0.00 0.00 -0.047 A ATOM 23 C LIG 1 7.960 3.425 -0.560 0.00 0.00 +0.044 C ATOM 24 C LIG 1 7.545 1.530 -2.167 0.00 0.00 +0.027 A ATOM 25 C LIG 1 6.685 0.728 -2.926 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.384 -0.490 -3.932 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.212 0.739 2.895 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.659 -0.459 3.373 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -2.117 -1.051 4.355 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.509 1.240 3.343 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -3.870 1.368 4.797 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.614 0.398 3.918 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -1.381 1.761 2.230 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -2.561 1.132 -1.380 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -2.483 1.098 0.021 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -1.503 1.825 0.722 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -0.633 2.642 -0.023 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 0.579 3.610 0.742 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -0.717 2.697 -1.417 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -1.671 1.939 -2.093 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -3.600 0.316 -2.105 0.00 0.00 +0.063 C BRANCH 41 42 ATOM 42 C LIG 1 -4.878 1.106 -2.372 0.00 0.00 +0.164 C BRANCH 42 44 ATOM 43 C LIG 1 -7.037 0.915 -3.301 0.00 0.00 +0.193 C ATOM 44 O LIG 1 -5.825 0.238 -3.000 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13