REMARK Name = BDB059340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.560 -1.036 -3.377 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.002 -0.792 -2.312 0.00 0.00 +0.259 C ATOM 3 N LIG 1 -0.709 -0.565 -1.144 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -0.298 0.035 -0.425 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.483 -0.684 -2.233 0.00 0.00 +0.041 A ATOM 6 C LIG 1 2.180 -0.781 -1.017 0.00 0.00 +0.023 A ATOM 7 C LIG 1 3.587 -0.672 -0.958 0.00 0.00 +0.004 A ATOM 8 C LIG 1 4.269 -0.482 -2.170 0.00 0.00 +0.048 A ATOM 9 C LIG 1 3.575 -0.400 -3.375 0.00 0.00 +0.125 A ATOM 10 F LIG 1 4.260 -0.225 -4.513 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.193 -0.498 -3.420 0.00 0.00 +0.051 A BRANCH 7 12 ATOM 12 C LIG 1 4.292 -0.774 0.339 0.00 0.00 +0.071 A ATOM 13 N LIG 1 3.653 -1.500 1.293 0.00 0.00 -0.255 NA ATOM 14 C LIG 1 4.250 -1.633 2.499 0.00 0.00 +0.111 A ATOM 15 C LIG 1 5.468 -1.065 2.821 0.00 0.00 +0.020 A ATOM 16 C LIG 1 6.113 -0.314 1.848 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.521 -0.164 0.595 0.00 0.00 +0.028 A ENDBRANCH 7 12 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 N LIG 1 -2.226 -0.328 -1.347 0.00 0.00 -0.108 NA ATOM 19 H LIG 1 -2.469 -0.477 -2.341 0.00 0.00 +0.172 HD BRANCH 18 20 ATOM 20 S LIG 1 -2.726 1.262 -0.919 0.00 0.00 +0.076 S ATOM 21 O LIG 1 -3.100 1.891 -2.165 0.00 0.00 -0.152 OA ATOM 22 O LIG 1 -1.691 1.786 -0.048 0.00 0.00 -0.152 OA BRANCH 20 23 ATOM 23 C LIG 1 -4.167 0.994 0.045 0.00 0.00 +0.145 A ATOM 24 C LIG 1 -4.971 2.093 0.314 0.00 0.00 +0.191 A ATOM 25 F LIG 1 -4.634 3.313 -0.129 0.00 0.00 -0.200 F ATOM 26 C LIG 1 -6.134 1.931 1.066 0.00 0.00 +0.154 A ATOM 27 C LIG 1 -6.495 0.674 1.549 0.00 0.00 +0.048 A ATOM 28 C LIG 1 -5.681 -0.428 1.279 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.513 -0.274 0.527 0.00 0.00 +0.032 A BRANCH 26 30 ATOM 30 O LIG 1 -6.912 3.024 1.323 0.00 0.00 -0.504 OA ATOM 31 H LIG 1 -7.685 2.758 1.845 0.00 0.00 +0.292 HD ENDBRANCH 26 30 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 6