REMARK Name = BDB059327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.847 1.368 -2.972 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 -0.261 0.621 -2.192 0.00 0.00 +0.259 C ATOM 3 N LIG 1 -0.931 -0.128 -1.243 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -0.455 -0.581 -0.467 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.216 0.476 -2.248 0.00 0.00 +0.041 A ATOM 6 C LIG 1 1.986 0.182 -1.112 0.00 0.00 +0.021 A ATOM 7 C LIG 1 3.386 0.053 -1.198 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.991 0.234 -2.451 0.00 0.00 +0.047 A ATOM 9 C LIG 1 3.223 0.544 -3.569 0.00 0.00 +0.125 A ATOM 10 F LIG 1 3.826 0.722 -4.751 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.844 0.672 -3.480 0.00 0.00 +0.051 A BRANCH 7 12 ATOM 12 C LIG 1 4.192 -0.257 -0.006 0.00 0.00 -0.018 A ATOM 13 C LIG 1 4.088 0.518 1.162 0.00 0.00 +0.008 A ATOM 14 C LIG 1 4.851 0.221 2.294 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.732 -0.857 2.279 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.852 -1.637 1.132 0.00 0.00 +0.001 A ATOM 17 C LIG 1 5.089 -1.339 -0.001 0.00 0.00 +0.008 A ENDBRANCH 7 12 ENDBRANCH 2 5 BRANCH 3 18 ATOM 18 N LIG 1 -2.371 0.311 -0.940 0.00 0.00 -0.108 NA ATOM 19 H LIG 1 -2.682 1.008 -1.639 0.00 0.00 +0.172 HD BRANCH 18 20 ATOM 20 S LIG 1 -2.556 0.996 0.619 0.00 0.00 +0.076 S ATOM 21 O LIG 1 -2.665 2.429 0.479 0.00 0.00 -0.152 OA ATOM 22 O LIG 1 -1.524 0.395 1.445 0.00 0.00 -0.152 OA BRANCH 20 23 ATOM 23 C LIG 1 -4.110 0.360 1.134 0.00 0.00 +0.142 A ATOM 24 C LIG 1 -5.229 0.614 0.351 0.00 0.00 +0.153 A ATOM 25 F LIG 1 -5.131 1.317 -0.785 0.00 0.00 -0.203 F ATOM 26 C LIG 1 -6.475 0.129 0.734 0.00 0.00 +0.085 A ATOM 27 C LIG 1 -6.588 -0.611 1.907 0.00 0.00 +0.120 A ATOM 28 C LIG 1 -5.473 -0.872 2.701 0.00 0.00 +0.047 A ATOM 29 C LIG 1 -4.222 -0.384 2.314 0.00 0.00 +0.035 A BRANCH 27 30 ATOM 30 O LIG 1 -7.825 -1.069 2.249 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -7.766 -1.553 3.089 0.00 0.00 +0.292 HD ENDBRANCH 27 30 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 3 18 TORSDOF 6