REMARK Name = BDB009739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.373 0.569 0.458 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.281 -0.593 0.657 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.807 -0.328 0.413 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.028 0.676 -0.732 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.145 1.931 -0.665 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.545 2.832 0.524 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.670 1.576 -0.465 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.209 2.267 -0.986 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.853 -1.834 -0.138 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.658 -1.807 -1.528 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.281 -2.960 -2.223 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.101 -4.156 -1.535 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.372 -5.571 -2.389 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.299 -4.210 -0.159 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.677 -3.057 0.535 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.696 -0.038 1.627 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.211 0.355 2.880 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.084 0.590 3.947 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.449 1.082 5.470 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.456 0.432 3.791 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.961 0.034 2.557 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.090 -0.201 1.490 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.069 0.489 0.869 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 0.888 0.914 3.374 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.318 -0.065 2.289 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.961 -0.245 -0.188 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 3.423 -0.011 -0.072 0.00 0.00 -0.291 NA ATOM 28 C LIG 1 4.257 -0.963 -0.890 0.00 0.00 +0.040 C ATOM 29 C LIG 1 5.722 -0.877 -0.389 0.00 0.00 +0.030 C ATOM 30 C LIG 1 3.836 -2.440 -0.714 0.00 0.00 +0.030 C ATOM 31 C LIG 1 4.213 -0.619 -2.409 0.00 0.00 +0.181 C ATOM 32 O LIG 1 4.605 0.734 -2.672 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 3.746 1.646 -1.980 0.00 0.00 +0.175 C ATOM 34 C LIG 1 3.760 1.388 -0.465 0.00 0.00 +0.113 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.326 2.788 -1.948 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.728 2.206 -3.206 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -1.423 1.046 -3.420 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -1.598 3.135 -4.174 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -1.182 2.654 -4.919 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9