REMARK Name = BDB010052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.040 -1.576 -0.485 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.905 -0.813 -0.712 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.195 -1.645 -0.630 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.353 -2.896 -0.399 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.361 -4.025 -0.292 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.667 -3.813 -0.455 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.304 -2.630 -0.681 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.575 -1.497 -0.753 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.710 -2.840 -0.308 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.646 1.455 1.257 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.178 0.398 0.300 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.858 -0.075 0.356 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.419 -1.085 -0.511 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.331 -1.654 -1.408 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.649 -1.201 -1.460 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.070 -0.178 -0.611 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -2.589 -5.002 -0.389 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -2.270 -6.159 -0.181 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.881 -4.612 -0.597 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.903 -3.639 -0.751 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.196 -0.273 -0.958 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.709 0.497 -0.519 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.643 -0.170 -0.770 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -4.132 1.015 -1.604 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.933 -0.067 0.710 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -3.551 1.147 1.526 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.003 0.818 1.307 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 0.896 0.578 -1.147 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 0.512 1.580 -0.075 0.00 0.00 -0.026 A ATOM 30 C LIG 1 0.426 1.272 1.295 0.00 0.00 +0.028 A ATOM 31 C LIG 1 0.073 2.255 2.225 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.033 1.839 3.892 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.195 3.552 1.799 0.00 0.00 +0.142 A ATOM 34 F LIG 1 -0.540 4.506 2.675 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -0.111 3.880 0.452 0.00 0.00 +0.040 A ATOM 36 C LIG 1 0.243 2.901 -0.480 0.00 0.00 +0.008 A ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 8