REMARK Name = BDB056346 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.229 -0.574 -0.297 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.137 -1.216 -0.453 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.194 -2.456 -0.384 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.280 -0.447 -0.671 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.353 0.992 -0.926 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.412 1.997 -0.564 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.784 3.362 -0.704 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.961 3.766 -1.323 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.806 2.804 -1.820 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.871 1.780 0.026 0.00 0.00 -0.266 N ATOM 11 C LIG 1 -1.988 2.611 -0.136 0.00 0.00 +0.241 C ATOM 12 O LIG 1 -2.866 2.697 0.726 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 2.500 1.455 -1.622 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.106 0.535 0.730 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -3.517 -1.468 0.101 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -2.151 -1.638 0.120 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -1.773 -2.581 0.087 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -4.045 -0.380 -0.116 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -4.323 -2.767 0.336 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -4.563 -3.420 -1.025 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -6.446 -3.544 1.295 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -5.548 -2.425 1.080 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -6.027 -1.668 0.586 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 2.546 -1.246 -0.690 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 3.660 -0.784 0.256 0.00 0.00 +0.020 A ATOM 26 C LIG 1 3.452 -0.657 1.667 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.502 -0.144 2.472 0.00 0.00 -0.016 A ATOM 28 C LIG 1 4.326 0.036 3.855 0.00 0.00 +0.023 A ATOM 29 C LIG 1 3.127 -0.312 4.466 0.00 0.00 +0.018 A ATOM 30 C LIG 1 2.096 -0.857 3.717 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 2.908 -0.063 6.326 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 5.734 0.172 1.894 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.963 -0.037 0.538 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.265 -1.034 2.340 0.00 0.00 +0.010 A ATOM 35 C LIG 1 4.948 -0.531 -0.279 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 5.115 -0.779 -1.619 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 6.448 -0.850 -2.112 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 -2.152 3.382 -1.418 0.00 0.00 +0.261 C BRANCH 38 39 ATOM 39 S LIG 1 -3.451 2.690 -2.404 0.00 0.00 -0.025 S ATOM 40 O LIG 1 -3.077 1.331 -2.747 0.00 0.00 -0.174 OA ATOM 41 O LIG 1 -3.701 3.646 -3.472 0.00 0.00 -0.174 OA ATOM 42 C LIG 1 -4.914 2.663 -1.392 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8