REMARK Name = BDB012179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.446 0.902 0.811 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 0.302 -0.021 0.509 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.054 -1.037 -0.357 0.00 0.00 -0.312 N ATOM 4 H LIG 1 0.682 -1.643 -0.698 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.309 -0.998 -1.092 0.00 0.00 +0.073 C ATOM 6 C LIG 1 -1.813 -2.419 -1.382 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -2.569 -2.555 -2.709 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -3.373 -1.310 -3.099 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -2.497 -0.043 -3.128 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -1.169 -0.176 -2.375 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 -4.584 -1.157 -2.236 0.00 0.00 +0.221 A ATOM 12 O LIG 1 -4.435 -0.557 -1.017 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 -5.709 -0.602 -0.517 0.00 0.00 +0.248 A ATOM 14 N LIG 1 -6.552 -1.180 -1.350 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 -5.822 -1.540 -2.466 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 -5.926 -0.035 0.807 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -4.885 0.560 1.539 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -5.120 1.096 2.810 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -6.398 1.042 3.360 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -6.686 1.700 4.923 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -7.444 0.457 2.651 0.00 0.00 +0.021 A ATOM 22 C LIG 1 -7.208 -0.078 1.380 0.00 0.00 +0.014 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 1.698 -0.198 1.078 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 2.153 1.027 1.873 0.00 0.00 +0.017 C BRANCH 24 25 ATOM 25 C LIG 1 3.530 0.842 2.506 0.00 0.00 +0.075 C BRANCH 25 26 ATOM 26 C LIG 1 4.692 0.851 1.534 0.00 0.00 +0.110 A ATOM 27 N LIG 1 5.906 0.543 2.094 0.00 0.00 -0.310 N ATOM 28 H LIG 1 5.987 0.331 3.078 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 7.077 0.501 1.381 0.00 0.00 +0.259 A ATOM 30 O LIG 1 8.146 0.211 1.904 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 6.960 0.822 -0.051 0.00 0.00 +0.065 A ATOM 32 C LIG 1 5.687 1.131 -0.537 0.00 0.00 +0.078 A ATOM 33 C LIG 1 5.548 1.444 -1.890 0.00 0.00 +0.028 A ATOM 34 C LIG 1 6.661 1.445 -2.738 0.00 0.00 +0.002 A ATOM 35 C LIG 1 7.926 1.132 -2.237 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.080 0.819 -0.887 0.00 0.00 +0.015 A ATOM 37 N LIG 1 4.545 1.139 0.282 0.00 0.00 -0.234 NA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 7