REMARK Name = BDB005706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.311 -0.917 -0.661 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.689 0.138 -0.019 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.251 1.315 -0.487 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.153 0.880 -1.458 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.900 1.794 -2.198 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.675 3.121 -1.894 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.810 3.570 -0.948 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.088 2.679 -0.218 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.177 -0.484 -1.540 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.408 4.174 -2.616 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.183 5.457 -2.307 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.548 5.808 -1.609 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.972 6.192 -3.101 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.049 7.410 -3.111 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.687 5.340 -3.909 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.282 4.011 -3.554 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.225 3.252 0.798 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.579 3.252 2.154 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.276 3.821 3.093 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.130 3.808 4.760 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.461 4.388 2.652 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.833 4.427 1.351 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.976 3.874 0.459 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 -1.849 -4.343 0.375 0.00 0.00 +0.137 C ATOM 25 C LIG 1 -1.821 -2.838 0.706 0.00 0.00 +0.139 C ATOM 26 N LIG 1 -1.011 -2.201 -0.352 0.00 0.00 -0.296 N ATOM 27 C LIG 1 -0.758 -3.189 -1.418 0.00 0.00 +0.076 C ATOM 28 C LIG 1 -1.824 -3.242 -2.513 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -0.711 -4.499 -0.628 0.00 0.00 +0.055 C BRANCH 24 31 ATOM 30 C LIG 1 -2.715 -5.269 2.377 0.00 0.00 +0.194 C ATOM 31 O LIG 1 -1.600 -5.184 1.499 0.00 0.00 -0.378 OA ENDBRANCH 24 31 ENDBRANCH 1 26 BRANCH 2 32 ATOM 32 C LIG 1 0.395 0.005 0.941 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.792 0.267 0.342 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.222 -0.874 -0.602 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.737 -0.930 -0.751 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.416 -1.269 0.588 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.860 -0.767 0.588 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.631 -0.731 1.798 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.831 0.521 1.454 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6