REMARK Name = BDB007138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.219 0.090 4.436 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -1.529 -0.369 3.053 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.620 -0.999 2.151 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.314 -1.272 0.970 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.694 -1.925 -0.112 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.654 -2.281 0.003 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.370 -1.996 1.165 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.605 -0.785 1.133 0.00 0.00 -0.339 N ATOM 9 C LIG 1 0.738 -1.372 2.248 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -2.760 -0.295 2.418 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.050 0.223 2.960 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.807 -2.360 1.304 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.551 -2.320 0.142 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.162 -1.807 -0.637 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.268 -2.644 2.403 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.999 -2.453 0.170 0.00 0.00 +0.101 C ATOM 17 C LIG 1 5.462 -3.333 -0.993 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.633 -1.071 0.195 0.00 0.00 -0.024 A ATOM 19 C LIG 1 5.891 -0.333 -0.977 0.00 0.00 +0.051 A ATOM 20 C LIG 1 6.449 0.946 -0.912 0.00 0.00 +0.121 A ATOM 21 C LIG 1 6.731 1.505 0.336 0.00 0.00 +0.045 A ATOM 22 C LIG 1 6.467 0.799 1.507 0.00 0.00 +0.004 A ATOM 23 C LIG 1 5.918 -0.479 1.436 0.00 0.00 +0.006 A BRANCH 20 24 ATOM 24 O LIG 1 6.745 1.758 -1.971 0.00 0.00 -0.489 OA BRANCH 24 25 ATOM 25 C LIG 1 6.683 1.228 -3.299 0.00 0.00 +0.167 C ATOM 26 C LIG 1 7.713 1.996 -4.125 0.00 0.00 +0.051 C ATOM 27 C LIG 1 5.288 1.442 -3.878 0.00 0.00 +0.051 C ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 -3.662 -0.899 0.123 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 -4.235 0.425 -0.336 0.00 0.00 -0.006 A ATOM 30 C LIG 1 -3.505 1.362 -1.081 0.00 0.00 +0.046 A ATOM 31 CL LIG 1 -1.891 1.070 -1.616 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -4.088 2.575 -1.455 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -5.407 2.857 -1.104 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -6.170 1.930 -0.394 0.00 0.00 +0.122 A ATOM 35 C LIG 1 -5.582 0.723 -0.020 0.00 0.00 +0.052 A BRANCH 34 36 ATOM 36 O LIG 1 -7.441 2.343 -0.130 0.00 0.00 -0.478 OA BRANCH 36 37 ATOM 37 C LIG 1 -8.430 1.473 0.412 0.00 0.00 +0.278 C ATOM 38 C LIG 1 -8.825 0.381 -0.583 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 -8.216 0.954 1.841 0.00 0.00 +0.346 C ATOM 40 O LIG 1 -7.323 1.258 2.615 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 -9.180 0.099 2.244 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 -8.944 -0.105 3.175 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 11