REMARK Name = BDB048950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.486 1.080 2.517 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -0.162 0.988 1.161 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.622 1.981 0.556 0.00 0.00 -0.027 A ATOM 4 C LIG 1 1.100 3.042 1.340 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.793 3.116 2.700 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.005 2.130 3.291 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.229 0.116 3.160 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -5.564 1.392 1.162 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.599 0.328 1.613 0.00 0.00 -0.044 A ATOM 10 C LIG 1 -4.920 -1.045 1.567 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -3.993 -1.983 2.057 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.764 -1.574 2.574 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.440 -0.223 2.600 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -3.359 0.725 2.143 0.00 0.00 +0.050 A BRANCH 10 15 ATOM 15 C LIG 1 -6.226 -1.557 0.992 0.00 0.00 +0.046 C BRANCH 15 16 ATOM 16 C LIG 1 -6.177 -1.718 -0.523 0.00 0.00 +0.125 C BRANCH 16 17 ATOM 17 C LIG 1 -5.404 -2.946 -0.929 0.00 0.00 +0.305 C ATOM 18 O LIG 1 -5.910 -4.047 -1.078 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -4.082 -2.725 -1.098 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 -3.804 -1.817 -0.868 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 0.997 1.881 -0.897 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 N LIG 1 2.295 1.267 -1.043 0.00 0.00 -0.306 N ATOM 23 H LIG 1 2.538 0.556 -0.370 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 2.882 1.206 -2.288 0.00 0.00 +0.261 C ATOM 25 O LIG 1 2.374 1.727 -3.275 0.00 0.00 -0.269 OA BRANCH 24 26 ATOM 26 C LIG 1 4.119 0.457 -2.334 0.00 0.00 +0.103 A ATOM 27 N LIG 1 4.937 0.177 -1.262 0.00 0.00 -0.351 N ATOM 28 H LIG 1 4.775 0.494 -0.317 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 6.037 -0.551 -1.656 0.00 0.00 +0.048 A ATOM 30 C LIG 1 5.939 -0.724 -3.035 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.952 -1.437 -3.706 0.00 0.00 +0.011 A ATOM 32 C LIG 1 8.027 -1.952 -2.972 0.00 0.00 +0.021 A ATOM 33 C LIG 1 8.097 -1.760 -1.594 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 9.433 -2.404 -0.716 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 7.106 -1.055 -0.904 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.745 -0.078 -3.449 0.00 0.00 +0.040 A ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 9