REMARK Name = BDB061132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.353 0.271 -0.157 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -3.850 1.223 -1.082 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.945 1.929 -1.885 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.572 1.698 -1.772 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -1.091 0.759 -0.857 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.980 0.045 -0.048 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -5.250 1.420 -1.157 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.849 1.000 -2.448 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.522 2.174 -3.194 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.559 2.862 -2.397 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.898 4.152 -2.983 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -7.168 2.986 -0.974 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.665 2.764 -0.694 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -4.158 -1.351 1.580 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -4.332 -0.407 0.598 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -5.273 -0.102 0.355 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -3.092 -1.793 1.994 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -8.934 -1.104 3.392 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -7.688 -1.846 2.996 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.538 -1.189 2.518 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -6.534 0.547 2.454 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -5.411 -1.936 2.132 0.00 0.00 +0.057 A ATOM 23 C LIG 1 -5.418 -3.335 2.265 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -6.527 -4.000 2.782 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -7.666 -3.244 3.091 0.00 0.00 +0.148 A ATOM 26 F LIG 1 -8.761 -3.892 3.524 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -6.574 -5.402 2.775 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -7.293 -5.779 3.390 0.00 0.00 +0.142 HD ATOM 29 H LIG 1 -5.673 -5.855 2.902 0.00 0.00 +0.142 HD ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 0.315 0.516 -0.757 0.00 0.00 -0.065 C ATOM 31 C LIG 1 1.494 0.295 -0.679 0.00 0.00 -0.078 C BRANCH 31 32 ATOM 32 C LIG 1 2.926 0.012 -0.595 0.00 0.00 +0.194 C BRANCH 32 33 ATOM 33 N LIG 1 3.205 -1.303 -1.137 0.00 0.00 -0.300 N ATOM 34 H LIG 1 2.426 -1.838 -1.504 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 4.425 -1.774 -1.546 0.00 0.00 +0.245 C ATOM 36 O LIG 1 4.522 -2.774 -2.251 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 5.646 -1.046 -1.149 0.00 0.00 +0.037 A ATOM 38 C LIG 1 6.466 -0.519 -2.150 0.00 0.00 +0.014 A ATOM 39 C LIG 1 7.630 0.165 -1.798 0.00 0.00 +0.014 A ATOM 40 C LIG 1 7.980 0.284 -0.451 0.00 0.00 +0.037 A ATOM 41 C LIG 1 7.162 -0.247 0.552 0.00 0.00 +0.014 A ATOM 42 C LIG 1 5.991 -0.920 0.201 0.00 0.00 +0.014 A BRANCH 40 43 ATOM 43 C LIG 1 9.212 1.016 -0.097 0.00 0.00 +0.247 C ATOM 44 N LIG 1 10.250 0.316 0.500 0.00 0.00 -0.293 N ATOM 45 C LIG 1 11.461 1.044 0.878 0.00 0.00 +0.136 C ATOM 46 C LIG 1 12.216 0.307 1.987 0.00 0.00 +0.179 C ATOM 47 O LIG 1 12.598 -1.032 1.635 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 11.767 -1.634 0.633 0.00 0.00 +0.179 C ATOM 49 C LIG 1 10.315 -1.142 0.660 0.00 0.00 +0.136 C ATOM 50 O LIG 1 9.253 2.217 -0.346 0.00 0.00 -0.270 OA ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 30 TORSDOF 9