REMARK Name = BDB059912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.857 -0.304 -0.341 0.00 0.00 +0.028 A ATOM 2 C LIG 1 0.078 -1.232 -1.096 0.00 0.00 +0.103 A ATOM 3 N LIG 1 -1.054 -0.701 -1.702 0.00 0.00 -0.269 N ATOM 4 C LIG 1 -1.583 -1.672 -2.507 0.00 0.00 +0.209 A ATOM 5 N LIG 1 -0.955 -2.814 -2.372 0.00 0.00 -0.217 NA ATOM 6 C LIG 1 -1.488 0.625 -1.519 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.765 1.455 -0.819 0.00 0.00 -0.223 NA ATOM 8 C LIG 1 0.047 -2.579 -1.439 0.00 0.00 +0.202 A ATOM 9 C LIG 1 0.390 0.963 -0.251 0.00 0.00 +0.125 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.409 0.332 -1.761 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.382 -0.228 -0.363 0.00 0.00 -0.041 A ATOM 12 C LIG 1 2.170 -0.536 0.296 0.00 0.00 -0.011 A ATOM 13 C LIG 1 2.201 -1.022 1.613 0.00 0.00 +0.011 A ATOM 14 C LIG 1 3.413 -1.228 2.272 0.00 0.00 +0.027 A ATOM 15 C LIG 1 4.605 -0.912 1.623 0.00 0.00 +0.088 A ATOM 16 C LIG 1 4.598 -0.420 0.314 0.00 0.00 +0.031 A BRANCH 15 17 ATOM 17 S LIG 1 6.151 -1.174 2.460 0.00 0.00 -0.006 S ATOM 18 O LIG 1 5.994 -2.336 3.312 0.00 0.00 -0.170 OA ATOM 19 O LIG 1 7.204 -1.119 1.463 0.00 0.00 -0.170 OA ATOM 20 C LIG 1 6.303 0.259 3.493 0.00 0.00 +0.200 C ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 S LIG 1 1.063 -3.886 -0.889 0.00 0.00 +0.013 S ATOM 22 O LIG 1 1.303 -3.631 0.515 0.00 0.00 -0.168 OA ATOM 23 O LIG 1 0.408 -5.102 -1.330 0.00 0.00 -0.168 OA ATOM 24 C LIG 1 2.560 -3.695 -1.813 0.00 0.00 +0.202 C ENDBRANCH 8 21 BRANCH 6 25 ATOM 25 N LIG 1 -2.659 1.084 -2.086 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -2.666 2.095 -1.962 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.949 0.558 -1.637 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -4.272 1.016 -0.245 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -4.811 2.268 0.034 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.146 3.395 -0.870 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -5.944 4.266 0.101 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -5.566 3.931 1.454 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -5.051 2.665 1.345 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -4.768 1.856 2.427 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -4.232 0.595 2.171 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -3.990 0.190 0.852 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -3.459 -1.024 0.643 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 6