REMARK Name = BDB049866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.155 -0.026 -1.423 0.00 0.00 +0.126 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.236 1.439 -1.537 0.00 0.00 -0.287 NA ATOM 3 C LIG 1 -3.361 2.062 -1.641 0.00 0.00 +0.018 C ATOM 4 C LIG 1 -3.294 3.571 -1.761 0.00 0.00 +0.061 C BRANCH 3 5 ATOM 5 C LIG 1 -4.748 1.441 -1.643 0.00 0.00 +0.129 C BRANCH 5 6 ATOM 6 C LIG 1 -5.505 1.633 -0.347 0.00 0.00 +0.169 C ATOM 7 O LIG 1 -5.082 2.353 0.557 0.00 0.00 -0.292 OA BRANCH 6 8 ATOM 8 C LIG 1 -6.828 0.956 -0.170 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -7.334 0.029 -1.088 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -8.579 -0.573 -0.869 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -9.336 -0.266 0.272 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -8.830 0.671 1.183 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -7.587 1.272 0.967 0.00 0.00 +0.012 A BRANCH 11 14 ATOM 14 C LIG 1 -10.684 -0.911 0.490 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -10.715 -2.218 0.108 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -11.672 -0.292 -0.213 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -11.084 -0.896 1.792 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -2.463 -0.479 0.020 0.00 0.00 +0.131 C BRANCH 18 20 ATOM 19 C LIG 1 -3.690 -2.601 -0.298 0.00 0.00 +0.213 C ATOM 20 N LIG 1 -2.586 -1.919 0.156 0.00 0.00 -0.313 N ATOM 21 H LIG 1 -1.822 -2.423 0.591 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -4.633 -2.059 -0.869 0.00 0.00 -0.276 OA BRANCH 19 24 ATOM 23 C LIG 1 -3.818 -4.410 1.431 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -3.647 -4.091 -0.043 0.00 0.00 +0.092 C ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 1 25 ATOM 25 C LIG 1 -0.761 -0.493 -1.916 0.00 0.00 +0.063 C BRANCH 25 26 ATOM 26 C LIG 1 0.408 -0.241 -0.989 0.00 0.00 -0.045 A ATOM 27 C LIG 1 1.101 -1.312 -0.412 0.00 0.00 +0.007 A ATOM 28 C LIG 1 2.169 -1.076 0.457 0.00 0.00 +0.046 A ATOM 29 C LIG 1 2.567 0.227 0.767 0.00 0.00 +0.121 A ATOM 30 C LIG 1 1.898 1.295 0.176 0.00 0.00 +0.046 A ATOM 31 C LIG 1 0.828 1.062 -0.697 0.00 0.00 +0.007 A BRANCH 29 32 ATOM 32 O LIG 1 3.615 0.306 1.639 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 3.988 1.582 2.157 0.00 0.00 +0.235 C BRANCH 33 34 ATOM 34 C LIG 1 5.038 2.277 1.289 0.00 0.00 +0.100 C BRANCH 34 35 ATOM 35 C LIG 1 6.351 1.573 1.240 0.00 0.00 +0.086 A ATOM 36 C LIG 1 7.220 1.231 2.256 0.00 0.00 +0.126 A ATOM 37 C LIG 1 7.231 1.384 3.721 0.00 0.00 +0.088 C ATOM 38 O LIG 1 8.300 0.609 1.695 0.00 0.00 -0.440 OA ATOM 39 C LIG 1 8.041 0.622 0.348 0.00 0.00 +0.228 A ATOM 40 N LIG 1 6.898 1.199 0.030 0.00 0.00 -0.214 NA BRANCH 39 41 ATOM 41 C LIG 1 9.053 0.032 -0.525 0.00 0.00 +0.037 A ATOM 42 C LIG 1 8.884 0.088 -1.918 0.00 0.00 +0.013 A ATOM 43 C LIG 1 9.839 -0.459 -2.779 0.00 0.00 +0.001 A ATOM 44 C LIG 1 10.976 -1.074 -2.258 0.00 0.00 +0.000 A ATOM 45 C LIG 1 11.157 -1.143 -0.877 0.00 0.00 +0.001 A ATOM 46 C LIG 1 10.201 -0.593 -0.017 0.00 0.00 +0.013 A ENDBRANCH 39 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 15