REMARK Name = BDB040057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.019 -0.602 0.916 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.251 -0.155 -0.165 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.511 0.618 -1.068 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.052 -0.825 -0.070 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.149 -0.705 -0.903 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.292 -1.459 -0.603 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.291 -2.304 0.534 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.165 -2.413 1.374 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.045 -1.653 1.045 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.277 -1.552 1.734 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.363 1.166 0.758 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.043 0.742 0.467 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.348 -0.205 1.236 0.00 0.00 +0.037 A ATOM 14 C LIG 1 3.010 -0.753 2.341 0.00 0.00 +0.023 A ATOM 15 C LIG 1 4.313 -0.372 2.656 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.976 0.571 1.875 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.122 2.251 -0.153 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.316 3.503 -0.580 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.428 4.372 -0.245 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.014 3.307 0.549 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.809 1.613 -1.369 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.833 1.120 -2.191 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 5.561 -1.466 -1.900 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.641 -0.794 -1.227 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.785 0.549 -0.988 0.00 0.00 +0.168 A ATOM 26 N LIG 1 7.917 0.736 -0.335 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.509 -0.487 -0.139 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.734 -1.395 -0.682 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 -2.162 -3.310 2.582 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.929 -2.624 3.734 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.187 -4.258 2.513 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.330 -3.982 2.770 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.525 -1.344 -1.477 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.190 -0.050 -1.296 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.426 0.028 -2.122 0.00 0.00 +0.096 C ATOM 36 C LIG 1 -7.101 0.621 -0.911 0.00 0.00 +0.035 C ATOM 37 C LIG 1 -7.237 2.128 -0.816 0.00 0.00 +0.177 C ATOM 38 S LIG 1 -8.696 1.884 0.172 0.00 0.00 -0.030 S ATOM 39 O LIG 1 -9.826 2.626 -0.343 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -8.382 1.788 1.582 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -8.544 0.299 -0.625 0.00 0.00 +0.177 C ATOM 42 C LIG 1 -6.028 -0.033 -0.063 0.00 0.00 +0.096 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7