REMARK Name = BDB029879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.306 -3.700 1.533 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.098 -4.345 1.354 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -0.344 -4.638 2.231 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.860 -3.687 2.630 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.187 -1.043 -0.362 0.00 0.00 +0.003 A ATOM 6 C LIG 1 2.583 -1.771 0.671 0.00 0.00 +0.026 A ATOM 7 C LIG 1 1.921 -2.978 0.398 0.00 0.00 +0.074 A ATOM 8 C LIG 1 1.894 -3.475 -0.905 0.00 0.00 +0.138 A ATOM 9 F LIG 1 1.320 -4.659 -1.176 0.00 0.00 -0.204 F ATOM 10 C LIG 1 2.473 -2.757 -1.956 0.00 0.00 -0.014 A ATOM 11 C LIG 1 2.459 -3.307 -3.350 0.00 0.00 +0.047 C ATOM 12 C LIG 1 3.119 -1.545 -1.672 0.00 0.00 +0.016 A BRANCH 5 15 ATOM 13 N LIG 1 4.921 1.883 0.825 0.00 0.00 -0.334 N ATOM 14 C LIG 1 4.311 0.690 1.105 0.00 0.00 +0.115 A ATOM 15 C LIG 1 3.878 0.212 -0.114 0.00 0.00 +0.089 A ATOM 16 N LIG 1 4.205 1.099 -1.116 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 4.833 2.089 -0.521 0.00 0.00 +0.200 A BRANCH 13 18 ATOM 18 C LIG 1 5.519 2.787 1.790 0.00 0.00 +0.150 C BRANCH 18 19 ATOM 19 C LIG 1 7.045 2.806 1.714 0.00 0.00 +0.181 C BRANCH 19 21 ATOM 20 C LIG 1 7.642 4.946 0.853 0.00 0.00 +0.194 C ATOM 21 O LIG 1 7.512 3.555 0.587 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 5 15 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 N LIG 1 -0.881 -3.838 0.300 0.00 0.00 -0.112 NA ATOM 23 H LIG 1 -0.920 -4.436 -0.537 0.00 0.00 +0.171 HD BRANCH 22 24 ATOM 24 S LIG 1 -2.459 -3.522 0.868 0.00 0.00 +0.045 S ATOM 25 O LIG 1 -3.348 -4.280 0.017 0.00 0.00 -0.157 OA ATOM 26 O LIG 1 -2.436 -3.689 2.305 0.00 0.00 -0.157 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.593 -1.786 0.456 0.00 0.00 +0.191 C BRANCH 27 28 ATOM 28 C LIG 1 -3.994 -1.222 0.717 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -4.133 0.161 0.067 0.00 0.00 +0.113 C ATOM 30 N LIG 1 -5.468 0.732 0.246 0.00 0.00 -0.299 N ATOM 31 C LIG 1 -6.020 1.718 -0.578 0.00 0.00 +0.241 C ATOM 32 O LIG 1 -7.170 2.127 -0.411 0.00 0.00 -0.273 OA ATOM 33 C LIG 1 -6.263 0.248 1.375 0.00 0.00 +0.108 C ATOM 34 C LIG 1 -5.377 -0.098 2.564 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -4.330 -1.159 2.218 0.00 0.00 +0.008 C BRANCH 31 36 ATOM 36 C LIG 1 -5.117 2.262 -1.702 0.00 0.00 +0.255 C BRANCH 36 37 ATOM 37 O LIG 1 -5.643 3.418 -2.341 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 -4.827 3.852 -3.417 0.00 0.00 +0.194 C ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 11