REMARK Name = BDB010439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.458 -1.712 -0.478 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.791 -0.491 -0.583 0.00 0.00 -0.318 N ATOM 3 C LIG 1 0.549 -0.711 -0.315 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.617 -2.065 -0.044 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.745 -2.731 0.244 0.00 0.00 -0.210 NA ATOM 6 C LIG 1 2.833 -1.958 0.225 0.00 0.00 +0.149 A ATOM 7 N LIG 1 2.861 -0.628 -0.028 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 1.719 0.047 -0.288 0.00 0.00 +0.148 A ATOM 9 N LIG 1 -0.605 -2.656 -0.109 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.801 -3.459 -0.584 0.00 0.00 -0.041 A ATOM 11 C LIG 1 -3.446 -3.202 -0.336 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -2.889 -1.982 -0.722 0.00 0.00 +0.106 A ATOM 13 N LIG 1 -3.611 -1.024 -1.344 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 -4.915 -1.286 -1.579 0.00 0.00 +0.112 A ATOM 15 C LIG 1 -5.546 -2.467 -1.223 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 -4.826 -5.956 -0.917 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -5.454 -4.768 -0.184 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.412 -4.979 1.331 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 8 19 ATOM 19 N LIG 1 1.756 1.422 -0.506 0.00 0.00 -0.324 N ATOM 20 H LIG 1 0.998 1.872 -0.009 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 3.044 2.112 -0.343 0.00 0.00 +0.072 C ATOM 22 C LIG 1 2.753 3.575 0.006 0.00 0.00 +0.028 C BRANCH 21 23 ATOM 23 C LIG 1 3.889 1.969 -1.616 0.00 0.00 +0.009 C ATOM 24 C LIG 1 3.418 2.611 -2.953 0.00 0.00 +0.005 C ATOM 25 C LIG 1 4.910 2.774 -3.311 0.00 0.00 +0.001 C ATOM 26 C LIG 1 5.201 2.787 -1.795 0.00 0.00 +0.005 C ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 8 19 BRANCH 2 27 ATOM 27 C LIG 1 -1.385 0.774 -0.986 0.00 0.00 +0.127 C BRANCH 27 28 ATOM 28 C LIG 1 -2.264 1.448 0.091 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -3.104 2.562 -0.569 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -3.566 3.596 0.451 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -2.371 4.337 1.077 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -2.760 4.907 2.441 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -1.116 3.450 1.173 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -1.466 1.971 1.304 0.00 0.00 +0.005 C ENDBRANCH 27 28 ENDBRANCH 2 27 BRANCH 6 35 ATOM 35 C LIG 1 4.172 -2.622 0.496 0.00 0.00 +0.181 C BRANCH 35 36 ATOM 36 N LIG 1 5.046 -1.794 1.359 0.00 0.00 -0.187 NA ATOM 37 H LIG 1 5.064 -0.809 1.083 0.00 0.00 +0.148 HD BRANCH 36 38 ATOM 38 S LIG 1 6.556 -2.399 1.722 0.00 0.00 +0.027 S ATOM 39 O LIG 1 7.370 -1.256 2.071 0.00 0.00 -0.158 OA ATOM 40 O LIG 1 6.944 -3.317 0.675 0.00 0.00 -0.158 OA ATOM 41 C LIG 1 6.228 -3.319 3.209 0.00 0.00 +0.214 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10