REMARK Name = BDB011278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.122 -0.425 1.361 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.190 -0.801 0.384 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.968 -0.135 0.660 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.349 -0.053 0.117 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.960 0.855 1.136 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.059 1.224 2.159 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.240 1.881 3.170 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.816 0.592 1.806 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.494 0.444 2.252 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.343 1.195 1.113 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.827 2.481 1.438 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.947 3.669 1.730 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.218 2.717 1.444 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.121 1.720 1.083 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.640 0.473 0.714 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.741 -0.767 0.251 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.270 0.210 0.726 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.447 0.540 -1.279 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.179 -0.128 -2.276 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.301 0.415 -3.557 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.697 1.635 -3.853 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.847 2.302 -5.432 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.975 2.319 -2.879 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.853 1.776 -1.598 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 4.870 -0.431 1.035 0.00 0.00 -0.038 A ATOM 26 C LIG 1 3.528 -0.033 1.002 0.00 0.00 +0.017 A ATOM 27 C LIG 1 2.509 -0.903 1.420 0.00 0.00 +0.040 A ATOM 28 C LIG 1 2.835 -2.190 1.895 0.00 0.00 +0.129 A ATOM 29 C LIG 1 4.175 -2.589 1.916 0.00 0.00 +0.046 A ATOM 30 C LIG 1 5.181 -1.718 1.487 0.00 0.00 +0.008 A BRANCH 28 31 ATOM 31 O LIG 1 1.785 -2.986 2.280 0.00 0.00 -0.494 OA ATOM 32 C LIG 1 2.100 -4.170 3.003 0.00 0.00 +0.277 C ENDBRANCH 28 31 BRANCH 25 33 ATOM 33 C LIG 1 5.962 0.495 0.562 0.00 0.00 +0.130 C BRANCH 33 37 ATOM 34 C LIG 1 6.153 0.804 -3.218 0.00 0.00 +0.128 C ATOM 35 N LIG 1 5.801 0.941 -1.827 0.00 0.00 -0.318 N ATOM 36 H LIG 1 5.190 1.701 -1.556 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 6.414 0.179 -0.853 0.00 0.00 +0.217 C ATOM 38 O LIG 1 7.243 -0.695 -1.100 0.00 0.00 -0.275 OA ENDBRANCH 33 37 ENDBRANCH 25 33 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 0.455 -1.747 -0.702 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.764 -1.038 -2.018 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -0.628 -2.813 -0.863 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7