REMARK Name = BDB023449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.147 -1.099 0.542 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.166 -1.621 -0.324 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.878 -1.111 -0.259 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.300 -1.507 -1.027 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.394 -0.850 -0.475 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.947 0.256 0.398 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.254 -2.264 -1.978 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.503 -0.098 0.607 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.449 0.414 1.468 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.132 1.393 2.325 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.759 -0.072 1.439 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.811 0.333 1.669 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.883 1.244 1.772 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.681 1.303 2.919 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.429 0.442 3.982 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.420 0.504 5.386 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.391 -0.479 3.905 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.593 -0.534 2.757 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.589 -1.611 0.496 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.128 -1.974 1.886 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 7.544 2.323 -0.666 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.649 1.193 -0.718 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.151 0.799 -1.900 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.359 -0.227 -1.583 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.356 -0.515 -0.193 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.219 0.432 0.331 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.655 -2.814 -0.276 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.599 -2.990 -0.434 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.093 1.431 -0.418 0.00 0.00 -0.346 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.400 2.606 0.009 0.00 0.00 +0.179 C BRANCH 30 31 ATOM 31 C LIG 1 -0.885 3.830 -0.754 0.00 0.00 +0.070 C ATOM 32 C LIG 1 -2.230 3.810 -1.480 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -0.962 3.710 -2.273 0.00 0.00 +0.019 C BRANCH 31 34 ATOM 34 C LIG 1 -0.374 5.129 -0.215 0.00 0.00 +0.219 C ATOM 35 O LIG 1 0.779 5.487 -0.400 0.00 0.00 -0.275 OA ATOM 36 N LIG 1 -1.264 5.854 0.516 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -0.957 6.745 0.882 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -2.221 5.568 0.656 0.00 0.00 +0.145 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 39 ATOM 39 C LIG 1 -2.672 -0.792 -1.151 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -3.175 -2.076 -1.785 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -3.545 -3.261 -1.112 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -3.982 -4.385 -1.842 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -4.068 -4.339 -3.230 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -4.615 -5.716 -4.103 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -3.717 -3.185 -3.912 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -3.275 -2.070 -3.197 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -3.484 -3.468 0.663 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -3.939 -4.816 0.962 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -2.187 -3.036 1.139 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -4.737 -2.388 1.297 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11