REMARK Name = BDB004161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.620 0.371 0.832 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.457 -0.331 -0.667 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.407 -0.647 0.169 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -1.168 -1.620 0.316 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.759 0.824 -0.955 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.155 -1.547 -1.236 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -9.960 1.555 -3.586 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -8.936 0.649 -2.980 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -8.187 0.835 -1.826 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -8.268 2.068 -0.974 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.328 -0.312 -1.557 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.537 -0.545 -0.337 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -5.332 -0.998 -0.341 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.612 -1.235 -1.593 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -5.240 -2.374 -2.330 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -6.533 -2.297 -2.824 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -6.684 -3.478 -3.543 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -7.916 -3.943 -4.225 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -5.579 -4.192 -3.458 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -4.678 -3.506 -2.698 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -7.379 -1.201 -2.619 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -8.554 -0.815 -3.765 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -7.174 -0.294 0.991 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.530 -0.568 1.218 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.087 -0.335 2.479 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -8.290 0.160 3.512 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -8.982 0.446 5.060 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -6.937 0.419 3.299 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -6.377 0.188 2.040 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 0.520 0.869 -0.055 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 1.409 1.900 0.649 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 0.757 3.281 0.752 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 1.456 4.236 1.728 0.00 0.00 +0.005 C BRANCH 33 34 ATOM 34 C LIG 1 2.754 4.882 1.224 0.00 0.00 +0.036 C BRANCH 34 35 ATOM 35 C LIG 1 3.978 3.994 1.201 0.00 0.00 -0.029 A ATOM 36 C LIG 1 4.622 3.546 2.369 0.00 0.00 +0.045 A ATOM 37 CL LIG 1 4.104 4.019 3.948 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 5.739 2.711 2.291 0.00 0.00 +0.033 A ATOM 39 C LIG 1 6.230 2.317 1.045 0.00 0.00 +0.038 A ATOM 40 C LIG 1 5.643 2.799 -0.125 0.00 0.00 +0.013 A ATOM 41 C LIG 1 4.521 3.626 -0.045 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 7.422 1.444 1.006 0.00 0.00 +0.247 C ATOM 43 N LIG 1 7.350 0.245 0.317 0.00 0.00 -0.297 N ATOM 44 C LIG 1 8.477 -0.678 0.340 0.00 0.00 +0.124 C ATOM 45 C LIG 1 7.881 -2.074 0.070 0.00 0.00 +0.064 C ATOM 46 C LIG 1 8.875 -2.932 -0.705 0.00 0.00 +0.227 C ATOM 47 O LIG 1 8.567 -3.535 -1.732 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 10.159 -3.032 -0.226 0.00 0.00 -0.256 N ATOM 49 H LIG 1 10.754 -3.470 -0.925 0.00 0.00 +0.157 HD ATOM 50 C LIG 1 10.541 -3.547 0.986 0.00 0.00 +0.219 C ATOM 51 O LIG 1 11.559 -4.237 1.047 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 9.700 -3.279 2.208 0.00 0.00 +0.096 C ATOM 53 C LIG 1 8.273 -3.761 2.036 0.00 0.00 +0.010 C ATOM 54 C LIG 1 7.351 -2.756 1.351 0.00 0.00 +0.018 C ATOM 55 C LIG 1 6.688 -1.682 -0.841 0.00 0.00 +0.036 C ATOM 56 C LIG 1 6.164 -0.390 -0.233 0.00 0.00 +0.109 C ATOM 57 O LIG 1 8.419 1.802 1.628 0.00 0.00 -0.270 OA ENDBRANCH 39 42 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11