REMARK Name = BDB051935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.440 -2.671 1.045 0.00 0.00 +0.035 C ATOM 2 C LIG 1 -2.014 -4.101 1.325 0.00 0.00 +0.089 C ATOM 3 N LIG 1 -0.840 -4.965 1.367 0.00 0.00 -0.306 NA ATOM 4 H LIG 1 -0.184 -4.617 2.067 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 -0.333 -4.789 -0.015 0.00 0.00 +0.059 C ATOM 6 C LIG 1 -0.685 -6.104 -0.630 0.00 0.00 +0.019 C ATOM 7 C LIG 1 -2.253 -6.200 -0.361 0.00 0.00 +0.003 C ATOM 8 C LIG 1 0.705 -3.703 0.060 0.00 0.00 +0.055 C ATOM 9 C LIG 1 -2.919 -4.870 0.272 0.00 0.00 +0.024 C ATOM 10 C LIG 1 -0.141 -2.485 0.614 0.00 0.00 -0.029 C ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 0.589 -1.205 0.664 0.00 0.00 -0.021 A ATOM 12 C LIG 1 0.803 -0.573 1.896 0.00 0.00 +0.008 A ATOM 13 C LIG 1 1.535 0.616 1.970 0.00 0.00 +0.004 A ATOM 14 C LIG 1 2.065 1.194 0.810 0.00 0.00 -0.047 A ATOM 15 C LIG 1 1.859 0.559 -0.420 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.132 -0.633 -0.491 0.00 0.00 +0.008 A BRANCH 14 17 ATOM 17 C LIG 1 2.859 2.475 0.890 0.00 0.00 +0.038 C BRANCH 17 18 ATOM 18 C LIG 1 4.274 2.279 1.448 0.00 0.00 +0.046 C BRANCH 18 19 ATOM 19 C LIG 1 5.192 1.462 0.536 0.00 0.00 +0.229 C BRANCH 19 20 ATOM 20 O LIG 1 5.294 2.128 -0.722 0.00 0.00 -0.488 OA BRANCH 20 21 ATOM 21 C LIG 1 6.237 1.688 -1.615 0.00 0.00 +0.177 A ATOM 22 C LIG 1 6.478 2.515 -2.727 0.00 0.00 +0.120 A ATOM 23 CL LIG 1 5.621 4.005 -2.933 0.00 0.00 -0.077 Cl ATOM 24 C LIG 1 7.427 2.148 -3.688 0.00 0.00 +0.145 A ATOM 25 F LIG 1 7.670 2.936 -4.747 0.00 0.00 -0.204 F ATOM 26 C LIG 1 8.143 0.962 -3.571 0.00 0.00 +0.043 A ATOM 27 C LIG 1 7.904 0.128 -2.481 0.00 0.00 +0.045 A ATOM 28 C LIG 1 6.959 0.491 -1.517 0.00 0.00 +0.166 A ATOM 29 F LIG 1 6.763 -0.364 -0.501 0.00 0.00 -0.202 F ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 BRANCH 1 31 ATOM 30 N LIG 1 -2.807 -0.633 0.698 0.00 0.00 -0.290 N ATOM 31 C LIG 1 -2.284 -1.566 1.592 0.00 0.00 +0.245 C ATOM 32 O LIG 1 -2.492 -1.544 2.806 0.00 0.00 -0.270 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.724 -0.763 -0.743 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -3.602 -1.737 -1.485 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -3.786 -0.270 -1.697 0.00 0.00 +0.024 C ENDBRANCH 30 33 BRANCH 30 36 ATOM 36 C LIG 1 -3.590 0.479 1.257 0.00 0.00 +0.143 C BRANCH 36 40 ATOM 37 C LIG 1 -3.745 4.119 -0.028 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -4.167 2.864 0.471 0.00 0.00 -0.004 A ATOM 39 C LIG 1 -5.641 2.590 0.657 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -3.203 1.862 0.750 0.00 0.00 -0.024 A ATOM 41 C LIG 1 -1.842 2.178 0.612 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -1.432 3.423 0.149 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -2.380 4.387 -0.181 0.00 0.00 +0.046 A BRANCH 37 45 ATOM 44 C LIG 1 -4.357 6.294 -0.811 0.00 0.00 +0.277 C ATOM 45 O LIG 1 -4.742 5.008 -0.344 0.00 0.00 -0.495 OA ENDBRANCH 37 45 ENDBRANCH 36 40 ENDBRANCH 30 36 ENDBRANCH 1 31 TORSDOF 11