REMARK Name = BDB005437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.858 -0.487 0.702 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.928 -0.160 -0.300 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.292 -0.458 0.226 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.726 -0.493 -0.139 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.300 -1.091 1.111 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.304 -1.344 2.098 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.409 -1.822 3.215 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.067 -0.935 1.479 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.244 -0.910 1.803 0.00 0.00 -0.222 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.332 0.857 -0.522 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -2.415 1.990 0.327 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -1.901 2.014 1.742 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -3.010 3.174 -0.159 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.515 3.249 -1.454 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -4.230 4.709 -2.013 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -3.442 2.150 -2.294 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.856 0.970 -1.833 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 5 18 ATOM 18 C LIG 1 -3.678 -1.443 1.245 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -4.529 -1.495 0.131 0.00 0.00 +0.043 A ATOM 20 C LIG 1 -5.880 -1.829 0.268 0.00 0.00 +0.043 A ATOM 21 CL LIG 1 -6.886 -1.883 -1.128 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -6.417 -2.123 1.515 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.591 -2.084 2.632 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -4.238 -1.749 2.495 0.00 0.00 +0.023 A ENDBRANCH 5 18 BRANCH 1 28 ATOM 25 C LIG 1 6.003 -0.081 0.538 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.448 -0.900 -0.362 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.109 -1.039 -0.292 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.307 -0.359 0.609 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.999 0.434 1.500 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.338 0.607 1.480 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.939 0.838 1.465 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.371 0.040 0.434 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.485 -1.891 -1.189 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.398 -2.675 -1.952 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.244 0.405 -1.609 0.00 0.00 +0.083 C ATOM 36 C LIG 1 0.649 -0.399 -2.763 0.00 0.00 +0.030 C ATOM 37 C LIG 1 0.906 1.892 -1.700 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6