REMARK Name = BDB024050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.643 -0.561 1.584 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.604 0.317 1.227 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.456 -0.132 0.551 0.00 0.00 +0.047 A ATOM 4 C LIG 1 0.358 -1.487 0.258 0.00 0.00 +0.134 A ATOM 5 F LIG 1 -0.722 -1.960 -0.375 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.361 -2.383 0.613 0.00 0.00 +0.039 A ATOM 7 C LIG 1 2.498 -1.924 1.276 0.00 0.00 +0.009 A ENDROOT BRANCH 3 8 ATOM 8 P LIG 1 -0.805 1.017 0.111 0.00 0.00 +0.122 P ATOM 9 C LIG 1 -2.339 0.661 0.989 0.00 0.00 +0.089 C ATOM 10 C LIG 1 -3.314 -0.139 0.139 0.00 0.00 +0.092 C ATOM 11 N LIG 1 -3.734 0.514 -1.110 0.00 0.00 -0.297 NA ATOM 12 C LIG 1 -2.720 1.355 -1.766 0.00 0.00 +0.092 C ATOM 13 C LIG 1 -1.308 0.813 -1.608 0.00 0.00 +0.089 C ATOM 14 O LIG 1 -0.433 2.465 0.344 0.00 0.00 -0.316 OA BRANCH 11 15 ATOM 15 C LIG 1 -5.000 1.260 -0.974 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 -6.207 0.373 -0.743 0.00 0.00 -0.033 A ATOM 17 C LIG 1 -6.484 -0.699 -1.605 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -7.607 -1.501 -1.404 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.470 -1.238 -0.342 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.212 -0.171 0.517 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.088 0.633 0.317 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 3.887 -0.083 2.321 0.00 0.00 +0.195 C BRANCH 22 30 ATOM 23 O LIG 1 8.579 -1.813 -0.102 0.00 0.00 -0.266 OA ATOM 24 C LIG 1 7.547 -1.372 0.389 0.00 0.00 +0.272 A ATOM 25 C LIG 1 6.754 -0.333 -0.287 0.00 0.00 +0.050 A ATOM 26 C LIG 1 5.583 0.132 0.312 0.00 0.00 +0.013 A ATOM 27 C LIG 1 4.852 1.141 -0.323 0.00 0.00 +0.010 A ATOM 28 C LIG 1 5.283 1.662 -1.548 0.00 0.00 +0.001 A ATOM 29 C LIG 1 6.447 1.183 -2.145 0.00 0.00 +0.001 A ATOM 30 C LIG 1 5.194 -0.488 1.609 0.00 0.00 +0.102 A ATOM 31 N LIG 1 5.918 -1.397 2.200 0.00 0.00 -0.172 NA ATOM 32 C LIG 1 7.188 0.186 -1.514 0.00 0.00 +0.014 A ATOM 33 N LIG 1 7.066 -1.807 1.599 0.00 0.00 -0.242 N ATOM 34 H LIG 1 7.603 -2.523 2.078 0.00 0.00 +0.192 HD ENDBRANCH 22 30 BRANCH 22 35 ATOM 35 O LIG 1 3.862 1.315 2.577 0.00 0.00 -0.381 OA ATOM 36 H LIG 1 4.546 1.483 3.248 0.00 0.00 +0.211 HD ENDBRANCH 22 35 ENDBRANCH 1 22 TORSDOF 6