REMARK Name = BDB003277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.736 1.528 -0.102 0.00 0.00 -0.246 N ATOM 2 C LIG 1 -1.560 1.836 0.598 0.00 0.00 +0.252 C ATOM 3 O LIG 1 -1.314 2.864 1.225 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -3.705 2.517 -0.337 0.00 0.00 +0.168 A ATOM 5 S LIG 1 -3.337 4.189 -0.300 0.00 0.00 -0.052 S ATOM 6 C LIG 1 -4.954 4.577 -0.728 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.665 3.391 -0.906 0.00 0.00 +0.080 A ATOM 8 C LIG 1 -7.025 3.460 -1.275 0.00 0.00 +0.032 A ATOM 9 C LIG 1 -7.631 4.708 -1.450 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -6.895 5.869 -1.262 0.00 0.00 +0.125 A ATOM 11 F LIG 1 -7.493 7.055 -1.435 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.550 5.836 -0.901 0.00 0.00 +0.055 A ATOM 13 N LIG 1 -4.939 2.233 -0.701 0.00 0.00 -0.224 NA ENDBRANCH 1 4 BRANCH 2 14 ATOM 14 C LIG 1 -0.481 0.822 0.641 0.00 0.00 +0.037 A ATOM 15 C LIG 1 0.165 0.422 -0.536 0.00 0.00 +0.015 A ATOM 16 C LIG 1 1.198 -0.514 -0.470 0.00 0.00 +0.029 A ATOM 17 C LIG 1 1.592 -1.019 0.775 0.00 0.00 +0.106 A ATOM 18 C LIG 1 0.968 -0.602 1.955 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -0.067 0.332 1.886 0.00 0.00 +0.015 A BRANCH 17 20 ATOM 20 S LIG 1 2.913 -2.206 0.837 0.00 0.00 +0.061 S ATOM 21 O LIG 1 3.218 -2.481 2.225 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 2.566 -3.270 -0.080 0.00 0.00 -0.153 OA BRANCH 20 23 ATOM 23 N LIG 1 4.224 -1.337 0.187 0.00 0.00 -0.172 NA ATOM 24 C LIG 1 5.350 -2.228 -0.209 0.00 0.00 +0.144 C ATOM 25 C LIG 1 6.574 -1.483 -0.705 0.00 0.00 -0.028 A ATOM 26 C LIG 1 6.717 -0.098 -0.503 0.00 0.00 -0.042 A ATOM 27 C LIG 1 7.864 0.558 -0.969 0.00 0.00 +0.004 A ATOM 28 C LIG 1 8.876 -0.159 -1.605 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.748 -1.533 -1.789 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.613 0.689 0.158 0.00 0.00 +0.052 C ATOM 31 C LIG 1 7.604 -2.193 -1.340 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.713 -0.202 1.015 0.00 0.00 +0.114 C ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 1 33 ATOM 33 C LIG 1 -3.125 0.127 -0.382 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 C LIG 1 -3.787 -0.536 0.831 0.00 0.00 +0.035 C BRANCH 34 35 ATOM 35 C LIG 1 -4.288 -1.951 0.515 0.00 0.00 +0.085 C BRANCH 35 37 ATOM 36 C LIG 1 -2.282 -3.218 1.067 0.00 0.00 +0.104 C ATOM 37 N LIG 1 -3.239 -2.856 0.018 0.00 0.00 -0.308 NA ATOM 38 C LIG 1 -3.844 -4.074 -0.530 0.00 0.00 +0.104 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 8