REMARK Name = BDB023433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.836 0.128 -0.005 0.00 0.00 -0.014 A ATOM 2 C LIG 1 2.091 1.234 -0.458 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.755 1.056 -0.789 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.183 2.065 -1.265 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.404 1.443 -1.414 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.357 -0.015 -1.155 0.00 0.00 +0.192 C ATOM 7 O LIG 1 0.102 3.232 -1.458 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.095 -0.165 -0.701 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.825 -1.274 -0.294 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.179 -1.124 0.056 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.614 -0.822 -2.463 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.700 -2.231 -2.463 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.909 -2.958 -3.643 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.017 -2.293 -4.861 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.275 -3.184 -6.308 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.899 -0.913 -4.908 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.686 -0.190 -3.727 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.314 0.330 0.380 0.00 0.00 +0.101 C ATOM 19 C LIG 1 4.413 1.290 1.577 0.00 0.00 +0.048 C BRANCH 18 20 ATOM 20 O LIG 1 4.932 0.965 -0.754 0.00 0.00 -0.383 OA ATOM 21 H LIG 1 4.634 0.489 -1.549 0.00 0.00 +0.211 HD ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 C LIG 1 5.085 -1.006 0.698 0.00 0.00 +0.123 C BRANCH 22 24 ATOM 23 C LIG 1 7.393 -0.306 0.249 0.00 0.00 +0.104 C ATOM 24 N LIG 1 6.475 -0.916 1.210 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 6.960 -2.247 1.587 0.00 0.00 +0.104 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 6 26 ATOM 26 O LIG 1 -2.313 -0.187 -0.111 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.512 -1.460 0.474 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -3.114 -1.349 1.869 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -4.327 -0.462 2.054 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -3.012 -0.055 2.654 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -3.073 -2.643 2.644 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -1.719 -2.953 2.954 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -1.398 -2.238 3.530 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -2.634 2.182 -1.662 0.00 0.00 +0.146 C BRANCH 34 35 ATOM 35 C LIG 1 -3.336 2.723 -0.433 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -2.651 3.463 0.545 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -3.329 3.986 1.651 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -4.703 3.795 1.775 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -5.540 4.444 3.132 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -5.405 3.092 0.800 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.724 2.557 -0.298 0.00 0.00 +0.006 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 12