REMARK Name = BDB012354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.251 -0.544 1.411 0.00 0.00 +0.220 A ATOM 2 N LIG 1 2.613 -0.831 1.543 0.00 0.00 -0.182 N ATOM 3 N LIG 1 2.853 -1.591 2.657 0.00 0.00 -0.170 NA ATOM 4 C LIG 1 1.655 -1.772 3.207 0.00 0.00 +0.138 A ATOM 5 C LIG 1 0.630 -1.151 2.484 0.00 0.00 +0.088 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 3.692 -0.431 0.683 0.00 0.00 +0.158 A ATOM 7 N LIG 1 3.427 0.325 -0.417 0.00 0.00 -0.236 NA ATOM 8 C LIG 1 4.461 0.686 -1.206 0.00 0.00 +0.114 A ATOM 9 C LIG 1 5.770 0.331 -0.958 0.00 0.00 +0.035 A ATOM 10 C LIG 1 6.034 -0.443 0.170 0.00 0.00 +0.064 A ATOM 11 C LIG 1 4.987 -0.833 1.007 0.00 0.00 +0.063 A BRANCH 10 12 ATOM 12 C LIG 1 7.439 -0.825 0.437 0.00 0.00 +0.337 C ATOM 13 O LIG 1 8.398 -0.520 -0.248 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 7.577 -1.568 1.548 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 8.539 -1.746 1.603 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 2 6 BRANCH 1 16 ATOM 16 O LIG 1 0.786 0.187 0.391 0.00 0.00 -0.471 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.622 0.420 0.356 0.00 0.00 +0.270 C BRANCH 17 19 ATOM 18 C LIG 1 -2.383 1.560 -1.056 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -1.021 1.257 -0.846 0.00 0.00 +0.031 A ATOM 20 C LIG 1 -0.065 1.737 -1.757 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -0.451 2.505 -2.855 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.796 2.800 -3.048 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 -2.273 3.751 -4.401 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -2.763 2.334 -2.156 0.00 0.00 +0.066 A BRANCH 18 25 ATOM 25 O LIG 1 -3.248 1.059 -0.118 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.647 1.196 -0.365 0.00 0.00 +0.229 C BRANCH 26 27 ATOM 27 C LIG 1 -5.416 0.475 0.743 0.00 0.00 +0.041 C BRANCH 27 29 ATOM 28 C LIG 1 -5.376 -1.840 -0.333 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -5.062 -1.008 0.900 0.00 0.00 -0.000 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 10