REMARK Name = BDB029728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.698 -0.331 -0.967 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.955 -0.009 0.174 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.345 -0.201 -0.179 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.696 -0.065 0.396 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.512 -0.544 -0.768 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.707 -0.856 -1.906 0.00 0.00 +0.272 C ATOM 7 O LIG 1 2.029 -1.254 -3.012 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.352 -0.622 -1.466 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.900 -0.688 -1.972 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.931 -0.715 -0.697 0.00 0.00 +0.040 A ATOM 11 C LIG 1 4.696 -0.995 -1.841 0.00 0.00 +0.052 A ATOM 12 C LIG 1 6.100 -1.153 -1.770 0.00 0.00 +0.080 A ATOM 13 C LIG 1 6.727 -1.032 -0.531 0.00 0.00 +0.039 A ATOM 14 S LIG 1 8.422 -1.269 -0.728 0.00 0.00 -0.075 S ATOM 15 C LIG 1 8.183 -1.502 -2.407 0.00 0.00 +0.157 A ATOM 16 C LIG 1 6.000 -0.760 0.633 0.00 0.00 +0.019 A ATOM 17 N LIG 1 6.945 -1.419 -2.836 0.00 0.00 -0.247 NA ATOM 18 C LIG 1 4.609 -0.607 0.526 0.00 0.00 +0.025 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 2.003 1.366 0.812 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.140 2.399 -0.133 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.401 3.710 0.273 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.526 4.003 1.627 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 2.845 5.617 2.129 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.392 2.997 2.581 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.131 1.685 2.176 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 -5.825 -0.072 -1.429 0.00 0.00 +0.321 A ATOM 27 N LIG 1 -5.353 -1.195 -0.868 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 -4.011 -1.269 -0.736 0.00 0.00 +0.231 A ATOM 29 C LIG 1 -3.143 -0.256 -1.100 0.00 0.00 +0.097 A ATOM 30 C LIG 1 -3.748 0.832 -1.690 0.00 0.00 +0.133 A ATOM 31 N LIG 1 -5.082 0.961 -1.846 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 -7.932 -1.063 -1.260 0.00 0.00 +0.280 C ATOM 33 O LIG 1 -7.183 0.096 -1.593 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 -3.466 -2.399 -0.152 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 -4.392 -3.472 -0.020 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 -1.404 0.507 1.463 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -2.383 -0.404 2.202 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -1.922 1.941 1.367 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6