REMARK Name = BDB050322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.019 -1.174 -0.219 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 5.358 -0.421 -0.167 0.00 0.00 +0.056 A ATOM 3 C LIG 1 4.889 0.538 -1.063 0.00 0.00 +0.024 A ATOM 4 C LIG 1 3.518 0.639 -1.338 0.00 0.00 +0.002 A ATOM 5 C LIG 1 2.625 -0.244 -0.685 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.256 -0.116 -0.983 0.00 0.00 +0.045 A ATOM 7 C LIG 1 0.795 0.841 -1.904 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.688 1.700 -2.532 0.00 0.00 +0.002 A ATOM 9 N LIG 1 3.092 -1.166 0.194 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 3.046 1.600 -2.248 0.00 0.00 +0.010 A ATOM 11 C LIG 1 4.420 -1.228 0.447 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 7.472 0.510 0.035 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 6.810 -0.518 0.117 0.00 0.00 +0.253 C ATOM 14 N LIG 1 7.269 -1.779 0.410 0.00 0.00 -0.236 N ATOM 15 H LIG 1 6.689 -2.601 0.344 0.00 0.00 +0.160 HD BRANCH 14 16 ATOM 16 C LIG 1 8.575 -2.023 0.712 0.00 0.00 +0.294 A ATOM 17 O LIG 1 8.872 -3.344 0.915 0.00 0.00 -0.433 OA ATOM 18 C LIG 1 10.204 -3.345 1.202 0.00 0.00 +0.218 A ATOM 19 C LIG 1 10.643 -2.047 1.163 0.00 0.00 +0.154 A ATOM 20 N LIG 1 9.599 -1.215 0.852 0.00 0.00 -0.204 NA ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 S LIG 1 -0.182 -0.315 1.642 0.00 0.00 -0.050 S BRANCH 21 22 ATOM 22 C LIG 1 -1.274 1.070 1.292 0.00 0.00 +0.045 A ATOM 23 C LIG 1 -2.664 0.899 1.157 0.00 0.00 +0.085 A ATOM 24 C LIG 1 -3.436 2.050 0.872 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -4.824 1.912 0.718 0.00 0.00 +0.024 A ATOM 26 C LIG 1 -5.423 0.660 0.841 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -4.604 -0.408 1.152 0.00 0.00 +0.124 A ATOM 28 C LIG 1 -2.830 3.311 0.744 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -1.456 3.455 0.895 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -3.262 -0.312 1.294 0.00 0.00 -0.253 NA ATOM 31 C LIG 1 -0.679 2.337 1.170 0.00 0.00 +0.018 A BRANCH 26 32 ATOM 32 C LIG 1 -6.891 0.525 0.673 0.00 0.00 +0.253 C ATOM 33 N LIG 1 -7.316 -0.676 0.160 0.00 0.00 -0.236 N ATOM 34 H LIG 1 -6.682 -1.385 -0.171 0.00 0.00 +0.160 HD ATOM 35 O LIG 1 -7.585 1.491 0.967 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -8.636 -0.954 -0.034 0.00 0.00 +0.294 A ATOM 37 O LIG 1 -8.880 -2.172 -0.611 0.00 0.00 -0.433 OA ATOM 38 C LIG 1 -10.238 -2.232 -0.700 0.00 0.00 +0.218 A ATOM 39 C LIG 1 -10.745 -1.070 -0.179 0.00 0.00 +0.154 A ATOM 40 N LIG 1 -9.719 -0.266 0.242 0.00 0.00 -0.204 NA ENDBRANCH 33 36 ENDBRANCH 26 32 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7