REMARK Name = BDB011553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.673 1.045 0.815 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -2.056 2.127 -0.196 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -3.590 2.090 -0.418 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -4.059 3.218 -1.329 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -3.668 4.482 -0.802 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -2.252 4.605 -0.719 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.683 3.564 0.236 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -1.499 1.805 -1.468 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -0.163 1.683 -1.688 0.00 0.00 +0.143 A ATOM 10 C LIG 1 0.911 1.447 -0.806 0.00 0.00 +0.079 A ATOM 11 C LIG 1 2.185 1.445 -1.422 0.00 0.00 +0.027 A ATOM 12 C LIG 1 2.397 1.594 -2.800 0.00 0.00 +0.002 A ATOM 13 C LIG 1 1.322 1.766 -3.640 0.00 0.00 +0.004 A ATOM 14 N LIG 1 0.839 1.234 0.637 0.00 0.00 -0.262 N ATOM 15 C LIG 1 0.056 1.813 -3.082 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -0.314 1.335 1.417 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.263 1.632 2.618 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -2.758 -1.161 0.344 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -1.665 -0.321 0.270 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -0.871 -0.595 -0.295 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -3.774 -0.848 0.957 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -2.563 -2.490 -0.431 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -2.640 -2.202 -1.931 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -3.418 -4.015 1.266 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -3.581 -3.503 -0.088 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -3.526 -4.279 -0.745 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 2.091 1.075 1.438 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 2.826 -0.267 1.278 0.00 0.00 +0.020 A ATOM 29 C LIG 1 2.183 -1.523 1.537 0.00 0.00 -0.010 A ATOM 30 C LIG 1 2.871 -2.724 1.229 0.00 0.00 -0.017 A ATOM 31 C LIG 1 2.256 -3.975 1.414 0.00 0.00 +0.008 A ATOM 32 C LIG 1 0.977 -4.073 1.951 0.00 0.00 +0.001 A ATOM 33 C LIG 1 0.310 -2.920 2.329 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.188 -2.675 0.769 0.00 0.00 +0.012 A ATOM 35 C LIG 1 4.858 -1.461 0.644 0.00 0.00 +0.047 A ATOM 36 C LIG 1 0.908 -1.673 2.130 0.00 0.00 +0.009 A ATOM 37 C LIG 1 4.196 -0.261 0.904 0.00 0.00 +0.132 A BRANCH 37 38 ATOM 38 O LIG 1 4.800 0.969 0.834 0.00 0.00 -0.434 OA BRANCH 38 39 ATOM 39 C LIG 1 6.142 1.033 0.378 0.00 0.00 +0.541 C ATOM 40 F LIG 1 6.471 2.346 0.289 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.960 0.487 1.309 0.00 0.00 -0.166 F ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 7