REMARK Name = BDB003312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.928 3.403 -1.293 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.808 2.868 -1.824 0.00 0.00 -0.226 NA ATOM 3 C LIG 1 -0.561 1.555 -1.611 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -1.471 0.714 -0.905 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.635 1.314 -0.375 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.573 0.539 0.329 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -3.396 -0.836 0.502 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -2.251 -1.441 -0.003 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -1.313 -0.681 -0.710 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -2.856 2.678 -0.564 0.00 0.00 +0.041 A ENDROOT BRANCH 3 11 ATOM 11 N LIG 1 0.646 1.060 -2.158 0.00 0.00 -0.284 N ATOM 12 C LIG 1 1.711 0.432 -1.486 0.00 0.00 +0.039 A ATOM 13 C LIG 1 2.715 -0.256 -2.190 0.00 0.00 -0.025 A ATOM 14 C LIG 1 3.749 -0.911 -1.499 0.00 0.00 +0.014 A ATOM 15 C LIG 1 3.836 -0.858 -0.102 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.883 -0.121 0.618 0.00 0.00 +0.027 A ATOM 17 C LIG 1 2.682 -0.328 -3.693 0.00 0.00 +0.038 C ATOM 18 C LIG 1 1.933 0.866 -4.262 0.00 0.00 +0.024 C ATOM 19 C LIG 1 1.835 0.507 -0.087 0.00 0.00 +0.033 A ATOM 20 C LIG 1 0.557 0.956 -3.620 0.00 0.00 +0.113 C BRANCH 15 21 ATOM 21 C LIG 1 4.932 -1.553 0.540 0.00 0.00 +0.020 A ATOM 22 C LIG 1 4.788 -2.575 1.452 0.00 0.00 +0.116 A ATOM 23 N LIG 1 6.053 -2.966 1.785 0.00 0.00 -0.274 N ATOM 24 C LIG 1 6.423 -4.005 2.714 0.00 0.00 +0.172 C ATOM 25 N LIG 1 7.013 -2.276 1.142 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 6.328 -1.424 0.374 0.00 0.00 +0.142 A ENDBRANCH 15 21 BRANCH 16 27 ATOM 27 C LIG 1 2.939 0.016 2.119 0.00 0.00 +0.372 C ATOM 28 F LIG 1 2.475 -1.093 2.762 0.00 0.00 -0.204 F ATOM 29 F LIG 1 2.181 1.049 2.593 0.00 0.00 -0.204 F ENDBRANCH 16 27 ENDBRANCH 3 11 BRANCH 7 30 ATOM 30 N LIG 1 -4.370 -1.548 1.273 0.00 0.00 -0.207 N ATOM 31 S LIG 1 -4.327 -1.283 2.972 0.00 0.00 +0.046 S ATOM 32 O LIG 1 -2.967 -1.441 3.438 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -5.126 -0.117 3.272 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -5.226 -2.776 3.374 0.00 0.00 +0.190 C ATOM 35 C LIG 1 -5.727 -3.324 2.045 0.00 0.00 +0.045 C ATOM 36 C LIG 1 -4.662 -2.969 1.008 0.00 0.00 +0.133 C ENDBRANCH 7 30 BRANCH 1 40 ATOM 37 C LIG 1 -2.683 7.030 -0.527 0.00 0.00 +0.128 C ATOM 38 N LIG 1 -2.585 5.595 -0.445 0.00 0.00 -0.313 N ATOM 39 H LIG 1 -2.485 5.183 0.474 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -2.141 4.864 -1.538 0.00 0.00 +0.262 C ATOM 41 O LIG 1 -1.924 5.362 -2.637 0.00 0.00 -0.269 OA ENDBRANCH 1 40 TORSDOF 5