REMARK Name = BDB047739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.933 -0.624 -0.387 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.941 -0.758 1.002 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -0.743 -0.844 1.715 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.486 -0.735 1.083 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.521 -0.546 -0.307 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.811 -0.420 -0.870 0.00 0.00 +0.137 A ATOM 7 N LIG 1 2.927 -0.506 -0.117 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.757 -0.712 1.193 0.00 0.00 +0.223 A ATOM 9 N LIG 1 1.589 -0.817 1.830 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.702 -0.510 -1.035 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.175 -0.727 -2.420 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -3.152 -0.584 -1.005 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 1.925 -0.223 -2.267 0.00 0.00 -0.253 N ATOM 14 H LIG 1 1.306 0.504 -2.600 0.00 0.00 +0.158 HD BRANCH 13 15 ATOM 15 C LIG 1 3.057 -0.313 -2.984 0.00 0.00 +0.293 A ATOM 16 O LIG 1 4.076 -1.100 -2.525 0.00 0.00 -0.429 OA ATOM 17 C LIG 1 5.066 -0.958 -3.454 0.00 0.00 +0.136 A ATOM 18 C LIG 1 4.590 -0.136 -4.444 0.00 0.00 +0.158 A ATOM 19 N LIG 1 3.310 0.262 -4.140 0.00 0.00 -0.203 NA BRANCH 17 20 ATOM 20 C LIG 1 6.349 -1.625 -3.157 0.00 0.00 +0.172 C BRANCH 20 21 ATOM 21 C LIG 1 7.253 -0.696 -2.356 0.00 0.00 +0.225 C ATOM 22 N LIG 1 6.643 -0.133 -1.245 0.00 0.00 -0.285 N ATOM 23 H LIG 1 5.653 -0.340 -1.118 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 8.424 -0.535 -2.695 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 7.199 0.784 -0.330 0.00 0.00 +0.036 A ATOM 26 C LIG 1 8.539 1.171 -0.323 0.00 0.00 +0.061 A ATOM 27 C LIG 1 8.988 2.087 0.626 0.00 0.00 +0.125 A ATOM 28 F LIG 1 10.277 2.455 0.628 0.00 0.00 -0.205 F ATOM 29 C LIG 1 8.126 2.632 1.571 0.00 0.00 +0.038 A ATOM 30 C LIG 1 6.787 2.254 1.571 0.00 0.00 +0.005 A ATOM 31 C LIG 1 6.328 1.333 0.625 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 32 ATOM 32 O LIG 1 -3.138 -0.909 1.655 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.443 0.188 2.528 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -4.245 1.265 1.805 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -5.562 0.803 1.168 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -6.585 0.457 2.168 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 -6.622 -0.993 2.473 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -7.763 -1.747 1.770 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -9.063 -1.242 2.104 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -9.052 0.154 2.434 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -7.923 0.915 1.726 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11