REMARK Name = BDB004443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.760 -1.448 2.482 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.050 -0.644 1.908 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.693 -0.614 0.574 0.00 0.00 -0.257 N ATOM 4 C LIG 1 0.195 0.501 0.259 0.00 0.00 +0.192 C ATOM 5 C LIG 1 0.349 1.183 1.602 0.00 0.00 +0.019 A ATOM 6 C LIG 1 1.060 2.319 1.959 0.00 0.00 +0.009 A ATOM 7 C LIG 1 1.013 2.738 3.293 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.260 2.030 4.248 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -0.461 0.892 3.883 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -0.399 0.498 2.560 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -0.423 1.462 -0.773 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.670 2.080 -0.533 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.242 2.944 -1.470 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.576 3.210 -2.662 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.284 4.264 -3.822 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -0.341 2.624 -2.922 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.232 1.759 -1.984 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 -1.140 -1.587 -0.405 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 -2.426 -1.202 -1.100 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -3.639 -1.169 -0.393 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.824 -0.789 -1.027 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -4.800 -0.445 -2.383 0.00 0.00 +0.126 A ATOM 23 C LIG 1 -3.602 -0.484 -3.107 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -2.423 -0.866 -2.463 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 -6.041 -0.038 -3.053 0.00 0.00 +0.056 N ATOM 26 O LIG 1 -7.055 0.101 -2.353 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 -6.003 0.142 -4.279 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 1.429 -0.016 -0.255 0.00 0.00 -0.344 OA BRANCH 28 29 ATOM 29 C LIG 1 2.260 -0.806 0.599 0.00 0.00 +0.122 C ATOM 30 C LIG 1 2.496 -2.162 -0.076 0.00 0.00 +0.034 C ATOM 31 C LIG 1 3.501 -3.016 0.697 0.00 0.00 +0.034 C ATOM 32 C LIG 1 4.822 -2.283 0.922 0.00 0.00 +0.115 C ATOM 33 C LIG 1 4.601 -0.915 1.566 0.00 0.00 +0.034 C ATOM 34 C LIG 1 3.593 -0.073 0.786 0.00 0.00 +0.034 C BRANCH 32 35 ATOM 35 O LIG 1 5.481 -2.093 -0.328 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 5.674 -2.973 -0.695 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 7