REMARK Name = BDB053172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.086 3.026 -0.587 0.00 0.00 +0.096 C ATOM 2 C LIG 1 1.135 3.982 -0.490 0.00 0.00 +0.033 C ATOM 3 C LIG 1 1.254 4.894 -1.734 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.470 4.354 -2.927 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.954 4.214 -2.634 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -1.392 3.604 -3.324 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.247 3.756 -1.273 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 2.412 3.197 -0.200 0.00 0.00 -0.043 A ATOM 9 C LIG 1 3.110 2.495 -1.193 0.00 0.00 +0.007 A ATOM 10 C LIG 1 4.287 1.798 -0.887 0.00 0.00 +0.046 A ATOM 11 C LIG 1 4.786 1.793 0.413 0.00 0.00 +0.121 A ATOM 12 C LIG 1 4.075 2.453 1.415 0.00 0.00 +0.046 A ATOM 13 C LIG 1 2.902 3.150 1.113 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 5.925 1.169 0.840 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 6.897 0.808 -0.143 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.813 -0.685 -0.450 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.747 -0.997 -1.495 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 8.418 -2.168 -1.240 0.00 0.00 +0.157 A ATOM 19 C LIG 1 7.863 -3.410 -1.571 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 6.291 -3.545 -2.281 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 8.587 -4.589 -1.348 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.873 -4.542 -0.792 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.662 -5.804 -0.592 0.00 0.00 +0.044 C ATOM 24 C LIG 1 10.436 -3.297 -0.489 0.00 0.00 +0.027 A ATOM 25 C LIG 1 9.716 -2.119 -0.716 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 10.477 -0.611 -0.339 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 -1.066 1.274 0.939 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -0.540 2.565 0.804 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -0.446 3.348 1.755 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -1.174 0.615 2.242 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.773 1.274 3.454 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -0.307 0.932 3.431 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -1.509 0.442 -0.200 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -5.318 0.617 0.127 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -5.652 -0.745 0.133 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -4.660 -1.719 0.008 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -3.323 -1.327 -0.108 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -2.962 0.028 -0.095 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -3.974 0.992 0.007 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -4.859 -3.072 -0.013 0.00 0.00 -0.491 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.208 -3.535 0.123 0.00 0.00 +0.244 C BRANCH 41 42 ATOM 42 C LIG 1 -6.233 -5.073 0.033 0.00 0.00 +0.124 C BRANCH 42 43 ATOM 43 N LIG 1 -6.359 -5.606 -1.343 0.00 0.00 -0.305 NA ATOM 44 C LIG 1 -6.506 -7.063 -1.301 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -5.205 -5.250 -2.174 0.00 0.00 +0.104 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 46 ATOM 46 C LIG 1 -6.389 1.672 0.273 0.00 0.00 +0.037 C BRANCH 46 47 ATOM 47 C LIG 1 -6.673 2.056 1.730 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C LIG 1 -5.533 2.813 2.408 0.00 0.00 +0.160 C BRANCH 48 50 ATOM 49 C LIG 1 -4.086 4.658 2.168 0.00 0.00 +0.193 C ATOM 50 O LIG 1 -5.230 3.986 1.655 0.00 0.00 -0.383 OA ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 33 38 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 18