REMARK Name = BDB005839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.232 1.679 1.047 0.00 0.00 +0.140 A ATOM 2 N LIG 1 0.842 0.688 0.157 0.00 0.00 -0.324 N ATOM 3 C LIG 1 1.619 -0.435 0.398 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.359 -0.087 1.524 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.227 -0.999 2.124 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.292 -2.245 1.531 0.00 0.00 +0.112 A ATOM 7 N LIG 1 2.590 -2.591 0.427 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.761 -1.702 -0.180 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.111 1.200 1.907 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.162 -3.312 2.082 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.125 -3.040 2.979 0.00 0.00 -0.270 N ATOM 12 H LIG 1 5.434 -2.165 3.362 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.739 -4.202 3.251 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.686 -4.342 4.008 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.130 -5.198 2.535 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.100 -4.566 1.770 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.109 -2.176 -1.388 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.144 -3.191 -1.347 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.461 -3.622 -2.523 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.674 -4.835 -2.488 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.075 -3.036 -3.718 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.867 -2.067 -3.809 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.449 -1.681 -2.647 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.696 3.091 1.040 0.00 0.00 +0.181 C ATOM 25 C LIG 1 1.280 3.918 2.182 0.00 0.00 +0.046 C BRANCH 24 26 ATOM 26 O LIG 1 1.062 3.644 -0.229 0.00 0.00 -0.369 OA BRANCH 26 28 ATOM 27 C LIG 1 0.695 5.199 -1.996 0.00 0.00 +0.034 C ATOM 28 C LIG 1 0.328 4.816 -0.576 0.00 0.00 +0.157 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 29 ATOM 29 C LIG 1 -0.223 0.812 -0.826 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 -1.508 0.049 -0.453 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -2.431 -0.046 -1.677 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -3.728 -0.784 -1.352 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -4.467 -0.134 -0.176 0.00 0.00 -0.014 C ATOM 34 C LIG 1 -5.733 -0.917 0.165 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -3.551 -0.024 1.049 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -2.250 0.708 0.721 0.00 0.00 +0.005 C ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7