REMARK Name = BDB040819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.504 -1.560 -0.003 0.00 0.00 +0.401 C ATOM 2 N LIG 1 0.759 -1.664 -0.502 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.945 -1.080 -1.307 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -0.884 -2.049 1.050 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.867 -2.268 0.272 0.00 0.00 +0.111 C ATOM 6 C LIG 1 2.581 -1.294 1.230 0.00 0.00 +0.129 C ATOM 7 N LIG 1 3.535 -1.071 0.174 0.00 0.00 -0.326 N ATOM 8 C LIG 1 3.218 -2.317 -0.467 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 4.798 -0.458 0.281 0.00 0.00 +0.035 A ATOM 10 C LIG 1 5.813 -0.733 -0.641 0.00 0.00 +0.062 A ATOM 11 C LIG 1 7.056 -0.109 -0.535 0.00 0.00 +0.132 A ATOM 12 F LIG 1 8.004 -0.416 -1.433 0.00 0.00 -0.205 F ATOM 13 C LIG 1 7.334 0.810 0.476 0.00 0.00 +0.035 A ATOM 14 C LIG 1 6.314 1.085 1.385 0.00 0.00 +0.132 A ATOM 15 F LIG 1 6.526 1.955 2.382 0.00 0.00 -0.205 F ATOM 16 C LIG 1 5.065 0.469 1.294 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 8.678 1.494 0.590 0.00 0.00 +0.111 C ATOM 18 C LIG 1 9.053 2.257 -0.679 0.00 0.00 +0.227 C ATOM 19 O LIG 1 8.232 2.827 -1.395 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 10.396 2.355 -0.959 0.00 0.00 -0.256 N ATOM 21 H LIG 1 10.634 2.882 -1.788 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 11.453 1.938 -0.190 0.00 0.00 +0.219 C ATOM 23 O LIG 1 12.610 2.203 -0.503 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 11.109 1.213 1.088 0.00 0.00 +0.097 C ATOM 25 C LIG 1 9.776 0.493 0.966 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 -1.261 -0.825 -0.852 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -4.444 -0.268 -0.004 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -3.652 0.182 -1.270 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -2.592 -0.609 -0.445 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -3.716 -1.644 -0.172 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -3.126 0.165 0.775 0.00 0.00 +0.064 C BRANCH 27 33 ATOM 32 N LIG 1 -6.928 -0.168 -0.369 0.00 0.00 -0.274 N ATOM 33 C LIG 1 -5.823 0.058 0.482 0.00 0.00 +0.226 C ATOM 34 O LIG 1 -5.923 0.562 1.611 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -6.742 -0.673 -1.726 0.00 0.00 +0.138 C BRANCH 32 39 ATOM 36 C LIG 1 -11.552 1.236 -1.656 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -10.563 0.842 -0.599 0.00 0.00 -0.049 A ATOM 38 C LIG 1 -9.240 0.518 -0.949 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -8.273 0.186 0.020 0.00 0.00 +0.036 A ATOM 40 C LIG 1 -8.680 0.193 1.361 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -9.990 0.527 1.723 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -10.926 0.855 0.748 0.00 0.00 +0.003 A ENDBRANCH 32 39 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7