REMARK Name = BDB058044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.143 -1.074 1.863 0.00 0.00 -0.021 A ATOM 2 C LIG 1 -1.539 -2.206 2.432 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.360 -2.734 1.897 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.241 -2.118 0.798 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.353 -0.997 0.214 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.530 -0.470 0.755 0.00 0.00 +0.009 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -6.137 1.524 -0.871 0.00 0.00 +0.079 A ATOM 8 C LIG 1 -5.640 1.035 0.323 0.00 0.00 +0.152 A ATOM 9 O LIG 1 -4.449 0.374 0.511 0.00 0.00 -0.451 OA ATOM 10 C LIG 1 -4.371 0.086 1.866 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -5.586 0.566 2.573 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -5.877 0.483 3.746 0.00 0.00 -0.283 OA ATOM 13 C LIG 1 -3.367 -0.549 2.488 0.00 0.00 +0.058 C ATOM 14 C LIG 1 -6.369 1.171 1.503 0.00 0.00 +0.068 A ATOM 15 C LIG 1 -7.606 1.785 1.555 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -8.119 2.286 0.357 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -7.393 2.161 -0.846 0.00 0.00 +0.017 A BRANCH 7 21 ATOM 18 N LIG 1 -6.047 1.293 -3.285 0.00 0.00 -0.325 N ATOM 19 H LIG 1 -7.022 1.029 -3.306 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -5.496 1.095 -4.112 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 -5.346 1.413 -2.117 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -4.123 1.414 -2.113 0.00 0.00 -0.270 OA ENDBRANCH 7 21 ENDBRANCH 1 13 BRANCH 4 23 ATOM 23 C LIG 1 1.479 -2.708 0.239 0.00 0.00 +0.247 C ATOM 24 N LIG 1 2.587 -1.891 0.038 0.00 0.00 -0.295 N ATOM 25 C LIG 1 2.764 -0.561 0.640 0.00 0.00 +0.127 C ATOM 26 C LIG 1 4.238 -0.213 0.918 0.00 0.00 +0.126 C ATOM 27 N LIG 1 5.056 -0.365 -0.292 0.00 0.00 -0.305 N ATOM 28 C LIG 1 4.699 -1.436 -1.229 0.00 0.00 +0.126 C ATOM 29 C LIG 1 3.771 -2.481 -0.586 0.00 0.00 +0.127 C ATOM 30 O LIG 1 1.476 -3.909 -0.022 0.00 0.00 -0.270 OA BRANCH 27 31 ATOM 31 C LIG 1 6.142 0.442 -0.460 0.00 0.00 +0.184 A ATOM 32 S LIG 1 7.130 0.452 -1.884 0.00 0.00 -0.027 S ATOM 33 C LIG 1 8.086 1.681 -1.159 0.00 0.00 +0.206 A ATOM 34 N LIG 1 7.672 2.032 0.041 0.00 0.00 -0.136 NA ATOM 35 N LIG 1 6.559 1.321 0.432 0.00 0.00 -0.126 NA BRANCH 33 36 ATOM 36 C LIG 1 9.256 2.245 -1.886 0.00 0.00 +0.443 C ATOM 37 F LIG 1 10.183 1.293 -2.185 0.00 0.00 -0.164 F ATOM 38 F LIG 1 8.899 2.817 -3.069 0.00 0.00 -0.164 F ATOM 39 F LIG 1 9.909 3.206 -1.179 0.00 0.00 -0.164 F ENDBRANCH 33 36 ENDBRANCH 27 31 ENDBRANCH 4 23 TORSDOF 5