REMARK Name = BDB056212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.922 0.208 -2.910 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.092 -0.489 -1.987 0.00 0.00 +0.034 C ATOM 3 C LIG 1 -1.147 0.481 -1.410 0.00 0.00 +0.072 C ATOM 4 C LIG 1 -0.425 1.733 -0.840 0.00 0.00 +0.099 C ATOM 5 N LIG 1 0.429 2.441 -1.797 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 1.305 2.736 -1.359 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.695 1.720 -3.043 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.029 -0.281 -0.495 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 -3.479 0.020 -0.523 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -4.057 -0.016 -1.960 0.00 0.00 +0.029 C ATOM 11 C LIG 1 -3.850 1.379 0.102 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -4.187 -1.135 0.242 0.00 0.00 +0.135 C ATOM 13 N LIG 1 -3.699 -1.365 1.597 0.00 0.00 -0.267 N ATOM 14 C LIG 1 -2.330 -1.239 1.852 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -1.770 -1.689 2.858 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.501 -0.392 0.879 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 -4.587 -1.895 2.603 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -5.669 -2.772 2.364 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 -5.997 -3.538 0.843 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 -6.515 -3.168 3.414 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -6.304 -2.712 4.713 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.240 -1.861 4.973 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.397 -1.460 3.933 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 2.709 0.214 -1.235 0.00 0.00 -0.307 N ATOM 25 H LIG 1 2.091 0.852 -0.755 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.374 -0.073 -2.537 0.00 0.00 +0.218 C ATOM 27 O LIG 1 3.185 -0.488 -3.361 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 4.101 0.378 -0.845 0.00 0.00 +0.122 C BRANCH 28 29 ATOM 29 C LIG 1 4.475 1.852 -1.026 0.00 0.00 +0.062 A ATOM 30 N LIG 1 3.527 2.787 -0.704 0.00 0.00 -0.255 NA ATOM 31 C LIG 1 3.876 4.088 -0.859 0.00 0.00 +0.149 A ATOM 32 C LIG 1 5.115 4.501 -1.313 0.00 0.00 +0.141 A ATOM 33 F LIG 1 5.395 5.803 -1.442 0.00 0.00 -0.204 F ATOM 34 C LIG 1 6.065 3.545 -1.634 0.00 0.00 +0.042 A ATOM 35 C LIG 1 5.746 2.197 -1.490 0.00 0.00 +0.028 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.323 -0.021 0.627 0.00 0.00 +0.031 C BRANCH 36 38 ATOM 37 C LIG 1 2.768 -2.049 0.889 0.00 0.00 +0.007 C ATOM 38 C LIG 1 4.200 -1.522 0.972 0.00 0.00 -0.015 C ATOM 39 C LIG 1 5.140 -2.397 0.142 0.00 0.00 +0.007 C ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 7