REMARK Name = BDB059033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.457 -1.118 0.542 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -1.560 -1.649 -0.156 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.426 -2.870 -0.813 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -0.206 -3.555 -0.784 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.910 -3.027 -0.122 0.00 0.00 +0.036 A ATOM 6 C LIG 1 0.762 -1.809 0.554 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.751 -0.889 -0.132 0.00 0.00 -0.278 N ATOM 8 H LIG 1 -2.662 -0.041 0.413 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.981 -1.184 -0.695 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -4.219 -2.223 -1.304 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.990 -0.140 -0.491 0.00 0.00 +0.075 A ATOM 12 S LIG 1 -6.639 -0.515 -0.794 0.00 0.00 -0.084 S ATOM 13 C LIG 1 -7.174 1.059 -0.379 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -6.109 1.858 -0.012 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -4.857 1.176 -0.084 0.00 0.00 +0.021 A BRANCH 13 16 ATOM 16 C LIG 1 -8.603 1.399 -0.418 0.00 0.00 -0.011 A ATOM 17 C LIG 1 -9.418 1.030 -1.499 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -10.773 1.375 -1.523 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -11.329 2.096 -0.469 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.533 2.474 0.609 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -9.179 2.129 0.634 0.00 0.00 +0.009 A ENDBRANCH 13 16 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 23 ATOM 22 C LIG 1 0.361 0.587 1.999 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -0.687 0.084 1.178 0.00 0.00 -0.493 OA ENDBRANCH 1 23 BRANCH 5 24 ATOM 24 N LIG 1 2.106 -3.772 -0.095 0.00 0.00 -0.297 N ATOM 25 H LIG 1 2.070 -4.612 -0.665 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 3.444 -3.313 0.016 0.00 0.00 +0.164 A ATOM 27 C LIG 1 4.439 -4.252 0.215 0.00 0.00 +0.181 A ATOM 28 F LIG 1 4.178 -5.565 0.263 0.00 0.00 -0.200 F ATOM 29 C LIG 1 5.715 -3.777 0.350 0.00 0.00 +0.156 A ATOM 30 N LIG 1 6.023 -2.468 0.289 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 5.016 -1.600 0.085 0.00 0.00 +0.220 A ATOM 32 N LIG 1 3.736 -1.997 -0.040 0.00 0.00 -0.196 NA BRANCH 31 33 ATOM 33 N LIG 1 5.303 -0.254 0.018 0.00 0.00 -0.297 N ATOM 34 C LIG 1 6.696 0.154 -0.181 0.00 0.00 +0.126 C ATOM 35 C LIG 1 6.796 1.445 -1.039 0.00 0.00 +0.068 C ATOM 36 C LIG 1 8.248 1.905 -1.143 0.00 0.00 +0.025 C ATOM 37 N LIG 1 5.987 2.563 -0.520 0.00 0.00 -0.308 NA ATOM 38 H LIG 1 5.931 3.296 -1.226 0.00 0.00 +0.123 HD ATOM 39 C LIG 1 4.627 2.139 -0.126 0.00 0.00 +0.068 C ATOM 40 C LIG 1 4.466 2.446 1.366 0.00 0.00 +0.025 C ATOM 41 C LIG 1 4.254 0.658 -0.430 0.00 0.00 +0.126 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 5 24 TORSDOF 7