REMARK Name = BDB032721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.816 -0.558 -0.399 0.00 0.00 -0.445 OA ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.034 0.579 -0.036 0.00 0.00 -0.251 N ATOM 3 H LIG 1 0.355 1.306 -0.219 0.00 0.00 +0.158 HD ATOM 4 C LIG 1 0.502 -0.678 -0.094 0.00 0.00 +0.405 C ATOM 5 O LIG 1 1.063 -1.746 0.087 0.00 0.00 -0.226 OA BRANCH 2 8 ATOM 6 C LIG 1 4.691 0.496 0.782 0.00 0.00 +0.124 A ATOM 7 C LIG 1 3.389 0.053 0.510 0.00 0.00 +0.069 A ATOM 8 C LIG 1 2.358 0.958 0.243 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.643 2.325 0.247 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.939 2.766 0.513 0.00 0.00 +0.046 A ATOM 11 CL LIG 1 4.277 4.456 0.510 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 4.965 1.861 0.779 0.00 0.00 +0.065 A BRANCH 6 13 ATOM 13 O LIG 1 5.588 -0.508 1.020 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 6.921 -0.176 1.413 0.00 0.00 +0.233 C BRANCH 14 18 ATOM 15 C LIG 1 11.405 -0.078 -0.512 0.00 0.00 +0.104 C ATOM 16 N LIG 1 9.960 -0.002 -0.671 0.00 0.00 -0.305 NA ATOM 17 C LIG 1 9.270 0.304 0.582 0.00 0.00 +0.091 C ATOM 18 C LIG 1 7.823 0.030 0.200 0.00 0.00 +0.042 C ATOM 19 C LIG 1 7.912 -1.189 -0.725 0.00 0.00 +0.023 C ATOM 20 C LIG 1 9.380 -1.262 -1.141 0.00 0.00 +0.084 C ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 2 8 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -1.505 -1.808 -0.480 0.00 0.00 +0.269 C BRANCH 21 22 ATOM 22 C LIG 1 -2.935 -1.516 -0.859 0.00 0.00 -0.010 A ATOM 23 C LIG 1 -3.862 -1.147 0.126 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.153 -0.866 -0.279 0.00 0.00 +0.042 A ATOM 25 C LIG 1 -6.307 -0.456 0.530 0.00 0.00 +0.248 C ATOM 26 N LIG 1 -7.391 -0.369 -0.331 0.00 0.00 -0.282 N ATOM 27 C LIG 1 -6.993 -0.537 -1.723 0.00 0.00 +0.144 C ATOM 28 O LIG 1 -6.268 -0.230 1.724 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -5.557 -0.923 -1.611 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -4.654 -1.273 -2.597 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -3.339 -1.568 -2.215 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 -8.676 0.223 0.023 0.00 0.00 +0.163 C ATOM 33 C LIG 1 -8.581 1.755 0.101 0.00 0.00 +0.240 C ATOM 34 O LIG 1 -7.814 2.424 -0.591 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 -9.502 2.376 0.914 0.00 0.00 -0.255 N ATOM 36 H LIG 1 -9.460 3.385 0.937 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 -10.536 1.801 1.608 0.00 0.00 +0.219 C ATOM 38 O LIG 1 -11.373 2.491 2.183 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 -10.641 0.295 1.547 0.00 0.00 +0.098 C ATOM 40 C LIG 1 -9.282 -0.343 1.307 0.00 0.00 +0.041 C ENDBRANCH 26 32 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 8