REMARK Name = BDB039974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.287 0.886 -1.310 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.896 0.809 -0.053 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.426 0.680 1.062 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.345 0.912 -0.270 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.361 0.893 0.667 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.685 0.987 0.212 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.928 1.114 -1.177 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.880 1.143 -2.119 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.581 1.038 -1.632 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -1.279 1.040 -2.367 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.460 0.549 -0.788 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.057 0.623 -0.568 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.107 0.822 -1.585 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.582 0.954 -2.893 0.00 0.00 +0.023 A ATOM 15 C LIG 1 2.946 0.889 -3.164 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.862 0.690 -2.129 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.499 0.305 0.471 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.227 1.157 1.746 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.229 -0.030 2.579 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.145 -0.878 1.411 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.972 0.298 0.018 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.119 -0.735 -0.871 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 7.821 -2.162 0.686 0.00 0.00 +0.151 C ATOM 24 N LIG 1 7.815 -0.880 1.342 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.038 0.217 1.063 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.448 1.214 1.825 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.447 0.754 2.644 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.656 -0.504 2.344 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -4.145 1.277 -3.593 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -5.461 1.415 -3.905 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.512 2.354 -4.134 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.701 0.198 -4.293 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.837 0.970 1.199 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -6.357 -0.342 1.577 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 -7.002 -1.119 0.510 0.00 0.00 +0.113 C ATOM 36 C LIG 1 -6.258 -2.424 0.187 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -6.122 -3.290 1.321 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -6.015 -2.582 2.566 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -5.459 -1.157 2.405 0.00 0.00 +0.113 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7