REMARK Name = BDB065273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.486 0.869 -0.299 0.00 0.00 -0.323 N ATOM 2 C LIG 1 -1.357 -0.203 -0.246 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -0.755 -1.173 -1.041 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -1.382 -2.412 -1.236 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.611 -2.658 -0.609 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.193 -1.675 0.201 0.00 0.00 +0.011 A ATOM 7 N LIG 1 0.443 -0.734 -1.527 0.00 0.00 -0.230 NA ATOM 8 C LIG 1 -2.580 -0.430 0.398 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.631 0.469 -1.017 0.00 0.00 +0.132 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.259 -3.940 -0.783 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -4.521 -4.124 -1.306 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -5.571 -3.230 -1.829 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -4.805 -5.454 -1.328 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -3.731 -6.168 -0.833 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -2.804 -5.258 -0.510 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -1.506 -5.689 0.060 0.00 0.00 +0.070 C ENDBRANCH 5 10 BRANCH 9 17 ATOM 17 C LIG 1 1.879 1.295 -1.196 0.00 0.00 +0.151 C ATOM 18 N LIG 1 3.094 0.490 -1.290 0.00 0.00 -0.259 N ATOM 19 C LIG 1 3.928 0.980 -2.316 0.00 0.00 +0.255 C ATOM 20 O LIG 1 5.040 0.593 -2.644 0.00 0.00 -0.272 OA ATOM 21 C LIG 1 3.258 2.205 -2.902 0.00 0.00 +0.254 C ATOM 22 F LIG 1 3.371 2.322 -4.251 0.00 0.00 -0.236 F ATOM 23 C LIG 1 1.808 2.026 -2.529 0.00 0.00 +0.077 C BRANCH 18 24 ATOM 24 C LIG 1 3.481 -0.499 -0.337 0.00 0.00 +0.039 A ATOM 25 C LIG 1 2.850 -0.597 0.911 0.00 0.00 +0.044 A ATOM 26 C LIG 1 3.214 -1.582 1.842 0.00 0.00 +0.054 A ATOM 27 CL LIG 1 2.358 -1.601 3.344 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 4.228 -2.497 1.557 0.00 0.00 +0.073 A ATOM 29 C LIG 1 4.869 -2.399 0.314 0.00 0.00 +0.015 A ATOM 30 C LIG 1 4.500 -1.416 -0.614 0.00 0.00 +0.024 A BRANCH 28 31 ATOM 31 C LIG 1 4.633 -3.563 2.538 0.00 0.00 +0.419 C ATOM 32 F LIG 1 3.617 -4.413 2.852 0.00 0.00 -0.166 F ATOM 33 F LIG 1 5.089 -3.057 3.716 0.00 0.00 -0.166 F ATOM 34 F LIG 1 5.639 -4.362 2.076 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 18 24 ENDBRANCH 9 17 BRANCH 1 38 ATOM 35 C LIG 1 -1.288 4.601 1.618 0.00 0.00 +0.118 C ATOM 36 C LIG 1 -1.291 3.349 2.497 0.00 0.00 +0.033 C ATOM 37 C LIG 1 -0.586 2.161 1.831 0.00 0.00 +0.027 C ATOM 38 C LIG 1 -0.694 2.187 0.297 0.00 0.00 +0.089 C ATOM 39 C LIG 1 -1.973 2.890 -0.180 0.00 0.00 +0.027 C ATOM 40 C LIG 1 -2.041 4.348 0.301 0.00 0.00 +0.033 C BRANCH 35 42 ATOM 41 C LIG 1 0.296 6.314 1.142 0.00 0.00 +0.194 C ATOM 42 O LIG 1 0.082 4.920 1.337 0.00 0.00 -0.380 OA ENDBRANCH 35 42 ENDBRANCH 1 38 TORSDOF 6