REMARK Name = BDB006768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.461 -0.040 -0.015 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.544 -0.210 0.875 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -2.346 -0.865 2.091 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -1.077 -1.347 2.428 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -0.001 -1.184 1.548 0.00 0.00 +0.063 A ATOM 6 C LIG 1 -0.196 -0.526 0.325 0.00 0.00 +0.062 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.785 0.308 0.451 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.728 0.759 -0.460 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.998 0.289 1.106 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -5.205 -0.130 2.244 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.146 0.900 0.262 0.00 0.00 +0.150 C ATOM 12 C LIG 1 -6.407 0.139 -1.051 0.00 0.00 +0.074 C ATOM 13 C LIG 1 -7.432 -0.973 -0.626 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -8.229 -0.273 0.550 0.00 0.00 +0.080 C ATOM 15 N LIG 1 -7.415 0.864 1.021 0.00 0.00 -0.300 NA ATOM 16 H LIG 1 -7.187 0.741 2.016 0.00 0.00 +0.123 HD BRANCH 13 17 ATOM 17 C LIG 1 -6.633 -2.249 -0.213 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -5.935 -2.971 -1.205 0.00 0.00 +0.130 A ATOM 19 F LIG 1 -5.957 -2.544 -2.474 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -5.190 -4.115 -0.928 0.00 0.00 +0.058 A ATOM 21 C LIG 1 -5.119 -4.573 0.377 0.00 0.00 +0.044 A ATOM 22 CL LIG 1 -4.201 -5.979 0.745 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 -5.785 -3.894 1.391 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -6.532 -2.742 1.101 0.00 0.00 +0.009 A ENDBRANCH 13 17 BRANCH 12 25 ATOM 25 C LIG 1 -6.821 1.060 -2.204 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -6.392 0.757 -3.507 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -5.587 -0.301 -3.695 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -6.766 1.540 -4.600 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 -6.229 1.148 -6.187 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 -7.576 2.657 -4.410 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -8.000 2.987 -3.125 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -7.624 2.200 -2.033 0.00 0.00 +0.007 A ENDBRANCH 12 25 BRANCH 13 33 ATOM 33 C LIG 1 -8.356 -1.352 -1.730 0.00 0.00 +0.076 C ATOM 34 N LIG 1 -9.096 -1.646 -2.577 0.00 0.00 -0.196 NA ENDBRANCH 13 33 BRANCH 14 35 ATOM 35 C LIG 1 -9.671 0.212 0.207 0.00 0.00 +0.026 C BRANCH 35 36 ATOM 36 C LIG 1 -10.526 0.908 1.312 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -11.972 1.007 0.777 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -10.546 0.087 2.614 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -10.050 2.339 1.619 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 14 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 41 ATOM 40 C LIG 1 -0.717 0.775 -2.138 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -1.765 0.619 -1.184 0.00 0.00 -0.493 OA ENDBRANCH 1 41 BRANCH 5 42 ATOM 42 C LIG 1 1.335 -1.695 1.960 0.00 0.00 +0.342 C ATOM 43 O LIG 1 1.615 -2.026 3.099 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 2.157 -1.725 0.890 0.00 0.00 -0.424 OA BRANCH 44 45 ATOM 45 C LIG 1 3.523 -2.045 1.161 0.00 0.00 +0.474 C BRANCH 45 46 ATOM 46 O LIG 1 4.296 -0.883 1.469 0.00 0.00 -0.413 OA BRANCH 46 47 ATOM 47 C LIG 1 4.467 -0.034 0.433 0.00 0.00 +0.404 C ATOM 48 N LIG 1 5.222 1.024 0.847 0.00 0.00 -0.268 N ATOM 49 H LIG 1 5.721 0.835 1.704 0.00 0.00 +0.153 HD ATOM 50 O LIG 1 4.037 -0.184 -0.701 0.00 0.00 -0.226 OA BRANCH 48 51 ATOM 51 C LIG 1 5.766 1.979 -0.117 0.00 0.00 +0.185 C BRANCH 51 52 ATOM 52 C LIG 1 7.040 1.484 -0.826 0.00 0.00 +0.328 C ATOM 53 O LIG 1 7.688 2.156 -1.619 0.00 0.00 -0.249 OA BRANCH 52 54 ATOM 54 O LIG 1 7.343 0.209 -0.463 0.00 0.00 -0.459 OA BRANCH 54 55 ATOM 55 C LIG 1 8.438 -0.369 -1.178 0.00 0.00 +0.267 C BRANCH 55 56 ATOM 56 C LIG 1 8.546 -1.815 -0.763 0.00 0.00 -0.010 A ATOM 57 C LIG 1 9.767 -2.337 -0.316 0.00 0.00 +0.007 A ATOM 58 C LIG 1 9.869 -3.677 0.063 0.00 0.00 +0.000 A ATOM 59 C LIG 1 8.753 -4.509 -0.005 0.00 0.00 +0.000 A ATOM 60 C LIG 1 7.536 -4.005 -0.460 0.00 0.00 +0.000 A ATOM 61 C LIG 1 7.434 -2.667 -0.842 0.00 0.00 +0.007 A ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 52 54 ENDBRANCH 51 52 BRANCH 51 62 ATOM 62 C LIG 1 5.954 3.361 0.527 0.00 0.00 +0.045 C BRANCH 62 63 ATOM 63 C LIG 1 6.982 3.430 1.655 0.00 0.00 +0.123 C BRANCH 63 64 ATOM 64 C LIG 1 8.354 3.798 1.150 0.00 0.00 +0.307 C ATOM 65 O LIG 1 8.671 4.927 0.803 0.00 0.00 -0.251 OA BRANCH 64 66 ATOM 66 O LIG 1 9.164 2.707 1.130 0.00 0.00 -0.460 OA BRANCH 66 67 ATOM 67 C LIG 1 10.477 2.991 0.634 0.00 0.00 +0.267 C BRANCH 67 68 ATOM 68 C LIG 1 11.350 1.764 0.754 0.00 0.00 -0.010 A ATOM 69 C LIG 1 12.232 1.424 -0.282 0.00 0.00 +0.007 A ATOM 70 C LIG 1 13.085 0.326 -0.157 0.00 0.00 +0.000 A ATOM 71 C LIG 1 13.073 -0.439 1.007 0.00 0.00 +0.000 A ATOM 72 C LIG 1 12.202 -0.112 2.044 0.00 0.00 +0.000 A ATOM 73 C LIG 1 11.349 0.987 1.921 0.00 0.00 +0.007 A ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 51 62 ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 5 42 TORSDOF 24