REMARK Name = BDB009662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.023 0.426 0.506 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.916 1.325 -0.249 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -2.310 0.725 -0.590 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -2.862 -0.086 0.587 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.870 -1.104 1.200 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.284 -2.524 0.757 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.407 -0.871 0.789 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.404 -1.796 0.797 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.082 2.664 0.479 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -1.594 2.645 1.738 0.00 0.00 -0.257 NA ATOM 11 C LIG 1 -1.710 3.831 2.385 0.00 0.00 +0.131 A ATOM 12 C LIG 1 -1.351 5.048 1.832 0.00 0.00 +0.059 A ATOM 13 CL LIG 1 -1.532 6.508 2.713 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -0.839 5.058 0.541 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -0.700 3.853 -0.147 0.00 0.00 +0.026 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.433 -0.054 -1.899 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.397 -0.814 -2.459 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.592 -1.514 -3.653 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.307 -2.448 -4.318 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.818 -1.472 -4.310 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.861 -0.728 -3.768 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.670 -0.029 -2.574 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.428 0.752 0.516 0.00 0.00 +0.185 C BRANCH 23 25 ATOM 24 C LIG 1 1.534 1.393 2.983 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.107 0.514 1.879 0.00 0.00 +0.030 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.151 0.116 -0.688 0.00 0.00 +0.328 C ATOM 27 O LIG 1 1.752 0.254 -1.840 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 3.262 -0.569 -0.321 0.00 0.00 -0.458 OA BRANCH 28 29 ATOM 29 C LIG 1 4.030 -1.328 -1.288 0.00 0.00 +0.105 C ATOM 30 C LIG 1 3.181 -2.431 -1.929 0.00 0.00 +0.055 C ATOM 31 C LIG 1 4.663 -0.409 -2.338 0.00 0.00 +0.055 C ATOM 32 C LIG 1 5.150 -1.984 -0.468 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.967 -0.985 2.742 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -1.008 -1.839 3.543 0.00 0.00 +0.306 C ATOM 35 O LIG 1 0.051 -1.433 3.997 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -1.456 -3.093 3.774 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -2.319 -3.296 3.370 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10