REMARK Name = BDB013039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.817 -0.421 -0.268 0.00 0.00 +0.045 A ATOM 2 C LIG 1 1.114 -1.601 0.102 0.00 0.00 +0.173 A ATOM 3 N LIG 1 -0.255 -1.581 -0.019 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -0.677 -2.803 0.420 0.00 0.00 +0.232 A ATOM 5 N LIG 1 0.358 -3.534 0.768 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -0.975 -0.474 -0.487 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -0.325 0.614 -0.803 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 1.490 -2.776 0.566 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 1.050 0.614 -0.679 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.076 0.032 -0.014 0.00 0.00 +0.088 A ATOM 11 C LIG 1 5.407 0.464 -1.161 0.00 0.00 +0.027 A ATOM 12 C LIG 1 4.019 0.320 -1.243 0.00 0.00 +0.010 A ATOM 13 C LIG 1 3.289 -0.254 -0.187 0.00 0.00 -0.013 A ATOM 14 C LIG 1 3.989 -0.707 0.944 0.00 0.00 +0.010 A ATOM 15 C LIG 1 5.377 -0.569 1.033 0.00 0.00 +0.027 A BRANCH 10 17 ATOM 16 C LIG 1 8.049 1.725 0.977 0.00 0.00 +0.200 C ATOM 17 S LIG 1 7.842 0.200 0.094 0.00 0.00 -0.006 S ATOM 18 O LIG 1 8.348 0.391 -1.252 0.00 0.00 -0.170 OA ATOM 19 O LIG 1 8.334 -0.877 0.930 0.00 0.00 -0.170 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 N LIG 1 -2.348 -0.563 -0.589 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.745 -1.488 -0.718 0.00 0.00 +0.149 HD BRANCH 20 22 ATOM 22 C LIG 1 -3.112 0.469 -1.272 0.00 0.00 +0.143 C BRANCH 22 23 ATOM 23 C LIG 1 -4.574 0.257 -1.009 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -5.173 0.617 0.195 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -4.601 1.304 1.378 0.00 0.00 +0.080 C ATOM 26 C LIG 1 -5.744 1.083 2.369 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -6.966 0.840 1.635 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.529 0.411 0.409 0.00 0.00 +0.124 A ATOM 29 C LIG 1 -7.348 -0.158 -0.545 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -6.767 -0.546 -1.751 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -5.398 -0.342 -1.970 0.00 0.00 +0.129 A ATOM 32 F LIG 1 -4.871 -0.738 -3.138 0.00 0.00 -0.205 F ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 5