REMARK Name = BDB040021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.233 -1.546 -0.801 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.454 -2.141 -1.824 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.048 -2.123 -1.792 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.444 -1.493 -0.707 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.005 -1.309 -0.397 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.999 -0.572 0.859 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.309 -0.327 1.295 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.734 0.241 2.284 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.211 -0.912 0.295 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.594 -0.923 0.280 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.199 -0.179 1.516 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.457 -0.511 0.976 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.688 -0.157 1.585 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.598 0.577 2.779 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.369 0.924 3.334 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.181 0.545 2.709 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -6.107 -0.570 0.938 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.204 -2.022 0.383 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -7.483 -2.221 1.034 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.214 -1.090 1.899 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.578 0.482 -0.084 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.421 -0.111 -0.983 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.236 1.671 0.537 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.562 2.008 0.409 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -9.588 1.320 -0.329 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.739 3.139 1.144 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.601 3.489 1.692 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.655 2.574 1.304 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.223 -2.743 -2.885 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.530 -1.821 -3.547 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.664 -3.658 -2.402 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.950 -3.391 -3.834 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.748 -1.588 -0.875 0.00 0.00 +0.119 C BRANCH 33 37 ATOM 34 C LIG 1 7.480 0.909 -1.330 0.00 0.00 +0.017 C ATOM 35 C LIG 1 7.655 -0.617 -1.329 0.00 0.00 +0.021 C ATOM 36 C LIG 1 6.689 -1.287 -2.310 0.00 0.00 +0.085 C ATOM 37 N LIG 1 5.275 -0.944 -2.090 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.098 0.517 -2.094 0.00 0.00 +0.085 C ATOM 39 C LIG 1 6.002 1.265 -1.111 0.00 0.00 +0.021 C BRANCH 34 40 ATOM 40 C LIG 1 8.383 1.583 -0.291 0.00 0.00 +0.163 C BRANCH 40 42 ATOM 41 C LIG 1 8.864 1.743 2.011 0.00 0.00 +0.193 C ATOM 42 O LIG 1 8.056 1.124 1.019 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 9