REMARK Name = BDB059607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.663 -0.494 1.033 0.00 0.00 -0.024 A ATOM 2 C LIG 1 0.529 0.103 1.495 0.00 0.00 +0.033 A ATOM 3 C LIG 1 0.867 1.423 1.181 0.00 0.00 +0.092 A ATOM 4 C LIG 1 0.002 2.184 0.392 0.00 0.00 +0.160 A ATOM 5 C LIG 1 -1.209 1.651 -0.079 0.00 0.00 +0.078 A ATOM 6 C LIG 1 -1.509 0.322 0.244 0.00 0.00 +0.032 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.025 -2.025 1.359 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -2.541 -2.386 1.562 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.123 -3.328 2.706 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.842 -2.486 2.851 0.00 0.00 +0.026 C BRANCH 7 12 ATOM 11 N LIG 1 0.213 -3.588 -0.348 0.00 0.00 -0.196 NA ATOM 12 C LIG 1 -0.340 -2.889 0.396 0.00 0.00 +0.074 C ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 13 ATOM 13 N LIG 1 2.143 1.910 1.609 0.00 0.00 -0.213 N ATOM 14 H LIG 1 2.508 1.527 2.482 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 3.365 2.085 0.455 0.00 0.00 +0.076 S ATOM 16 O LIG 1 4.614 2.127 1.189 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 2.970 3.163 -0.427 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 3.337 0.559 -0.432 0.00 0.00 +0.151 A ATOM 19 C LIG 1 4.045 -0.548 0.042 0.00 0.00 +0.143 A ATOM 20 C LIG 1 3.930 -1.771 -0.615 0.00 0.00 +0.048 A ATOM 21 C LIG 1 3.134 -1.882 -1.757 0.00 0.00 +0.019 A ATOM 22 C LIG 1 2.462 -0.763 -2.246 0.00 0.00 +0.020 A ATOM 23 BR LIG 1 1.379 -0.916 -3.787 0.00 0.00 -0.050 Br ATOM 24 C LIG 1 2.565 0.465 -1.597 0.00 0.00 +0.047 A BRANCH 19 25 ATOM 25 O LIG 1 4.846 -0.532 1.148 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 5.172 0.380 1.313 0.00 0.00 +0.292 HD ENDBRANCH 19 25 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 3 13 BRANCH 4 27 ATOM 27 O LIG 1 0.288 3.482 0.038 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 1.246 3.635 0.164 0.00 0.00 +0.292 HD ENDBRANCH 4 27 BRANCH 5 29 ATOM 29 N LIG 1 -2.036 2.475 -0.868 0.00 0.00 -0.279 N ATOM 30 H LIG 1 -1.629 3.403 -0.969 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.212 2.293 -1.487 0.00 0.00 +0.238 A ATOM 32 N LIG 1 -3.822 3.242 -2.206 0.00 0.00 -0.136 NA ATOM 33 N LIG 1 -4.926 2.611 -2.625 0.00 0.00 -0.264 N ATOM 34 H LIG 1 -5.589 3.105 -3.212 0.00 0.00 +0.190 HD ATOM 35 C LIG 1 -4.969 1.339 -2.162 0.00 0.00 +0.217 A ATOM 36 N LIG 1 -3.901 1.109 -1.438 0.00 0.00 -0.202 NA ENDBRANCH 29 31 ENDBRANCH 5 29 TORSDOF 9