REMARK Name = BDB031486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.502 -0.921 0.029 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.158 -0.018 -0.927 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.280 0.857 -1.526 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.524 1.798 -2.257 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.068 0.440 -1.146 0.00 0.00 +0.045 A ATOM 6 C LIG 1 1.278 0.955 -1.587 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.462 0.355 -1.132 0.00 0.00 -0.011 A ATOM 8 C LIG 1 2.358 -0.755 -0.250 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.120 -1.255 0.178 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.037 -0.635 -0.268 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.949 -2.369 -0.217 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.991 -2.939 0.542 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -3.430 -4.245 0.308 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.843 -5.000 -0.702 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.381 -6.608 -0.993 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.831 -4.455 -1.487 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.395 -3.147 -1.253 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -1.134 -0.932 2.436 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -1.851 -0.424 1.324 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 3.855 0.855 -1.538 0.00 0.00 +0.115 C ATOM 21 C LIG 1 3.872 1.862 -2.701 0.00 0.00 +0.052 C BRANCH 20 22 ATOM 22 C LIG 1 4.607 1.453 -0.347 0.00 0.00 +0.008 A ATOM 23 C LIG 1 5.837 0.926 0.075 0.00 0.00 +0.140 A ATOM 24 N LIG 1 6.533 1.446 1.154 0.00 0.00 -0.147 N ATOM 25 O LIG 1 7.639 0.944 1.519 0.00 0.00 -0.164 OA ATOM 26 C LIG 1 5.993 2.525 1.829 0.00 0.00 +0.133 A ATOM 27 C LIG 1 4.778 3.086 1.447 0.00 0.00 +0.022 A ATOM 28 C LIG 1 4.090 2.549 0.363 0.00 0.00 +0.010 A ENDBRANCH 20 22 BRANCH 20 29 ATOM 29 O LIG 1 4.575 -0.288 -2.026 0.00 0.00 -0.380 OA ATOM 30 H LIG 1 3.965 -0.790 -2.594 0.00 0.00 +0.211 HD ENDBRANCH 20 29 ENDBRANCH 7 20 BRANCH 2 31 ATOM 31 C LIG 1 -3.602 0.120 -1.044 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -4.260 0.821 0.125 0.00 0.00 +0.059 A ATOM 33 N LIG 1 -5.091 0.083 0.909 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -5.665 0.712 1.964 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -5.456 2.046 2.277 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -6.220 2.765 3.635 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -4.612 2.790 1.463 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -4.005 2.172 0.370 0.00 0.00 +0.026 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 7