REMARK Name = BDB061321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.990 -0.720 -1.679 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -3.483 -1.806 -0.641 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -4.277 -3.119 -0.938 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -5.797 -2.916 -0.923 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -6.217 -1.818 -1.893 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -5.476 -0.593 -1.604 0.00 0.00 -0.289 N ATOM 7 C LIG 1 -6.158 0.409 -0.895 0.00 0.00 +0.266 C ATOM 8 O LIG 1 -7.368 0.366 -0.671 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.945 -2.009 -0.862 0.00 0.00 +0.261 C ATOM 10 N LIG 1 -1.034 -0.991 -0.577 0.00 0.00 -0.298 N ATOM 11 C LIG 1 0.364 -1.258 -0.916 0.00 0.00 +0.111 C ATOM 12 C LIG 1 1.269 -0.051 -0.728 0.00 0.00 +0.058 C ATOM 13 C LIG 1 1.119 0.570 0.673 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -0.374 0.779 1.040 0.00 0.00 +0.058 C ATOM 15 C LIG 1 -1.331 0.349 -0.069 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -1.535 -3.089 -1.308 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 C LIG 1 1.923 -0.261 1.699 0.00 0.00 +0.026 A ATOM 18 C LIG 1 3.307 -0.072 1.916 0.00 0.00 +0.127 A ATOM 19 C LIG 1 3.991 -0.797 2.899 0.00 0.00 +0.046 A ATOM 20 C LIG 1 3.342 -1.796 3.618 0.00 0.00 +0.004 A ATOM 21 C LIG 1 2.005 -2.066 3.362 0.00 0.00 +0.001 A ATOM 22 C LIG 1 1.308 -1.309 2.415 0.00 0.00 +0.010 A BRANCH 18 23 ATOM 23 O LIG 1 3.944 0.896 1.189 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 5.118 0.546 0.416 0.00 0.00 +0.170 C ATOM 25 C LIG 1 5.292 -0.932 0.052 0.00 0.00 +0.052 C BRANCH 24 26 ATOM 26 C LIG 1 6.343 1.202 1.081 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 7.721 0.928 0.472 0.00 0.00 +0.021 C BRANCH 27 28 ATOM 28 C LIG 1 8.163 1.753 -0.759 0.00 0.00 +0.068 C ATOM 29 C LIG 1 7.962 3.307 -0.667 0.00 0.00 +0.018 C ATOM 30 C LIG 1 6.713 3.180 -1.552 0.00 0.00 +0.002 C ATOM 31 C LIG 1 7.220 1.804 -2.010 0.00 0.00 +0.018 C BRANCH 28 32 ATOM 32 C LIG 1 9.640 1.282 -1.144 0.00 0.00 +0.311 C ATOM 33 O LIG 1 9.991 0.227 -1.659 0.00 0.00 -0.250 OA BRANCH 32 34 ATOM 34 O LIG 1 10.598 2.183 -0.817 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 11.434 1.746 -1.089 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 13 17 BRANCH 13 36 ATOM 36 O LIG 1 1.632 1.914 0.558 0.00 0.00 -0.384 OA ATOM 37 H LIG 1 2.532 1.921 0.932 0.00 0.00 +0.211 HD ENDBRANCH 13 36 ENDBRANCH 2 9 BRANCH 7 38 ATOM 38 C LIG 1 -5.421 1.586 -0.345 0.00 0.00 +0.137 A ATOM 39 C LIG 1 -5.596 1.971 0.980 0.00 0.00 +0.085 A ATOM 40 C LIG 1 -4.912 3.120 1.408 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -4.099 3.823 0.524 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -3.994 3.363 -0.775 0.00 0.00 +0.111 A ATOM 43 N LIG 1 -4.631 2.263 -1.228 0.00 0.00 -0.250 NA BRANCH 39 44 ATOM 44 C LIG 1 -6.481 1.210 1.919 0.00 0.00 +0.420 C ATOM 45 F LIG 1 -7.792 1.557 1.833 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -6.407 -0.141 1.791 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.137 1.439 3.224 0.00 0.00 -0.166 F ENDBRANCH 39 44 ENDBRANCH 7 38 BRANCH 2 48 ATOM 48 O LIG 1 -3.848 -1.320 0.664 0.00 0.00 -0.474 OA BRANCH 48 49 ATOM 49 C LIG 1 -3.333 -1.902 1.781 0.00 0.00 +0.130 A ATOM 50 C LIG 1 -3.560 -1.312 3.059 0.00 0.00 +0.065 A ATOM 51 C LIG 1 -2.963 -2.007 4.094 0.00 0.00 +0.096 A ATOM 52 S LIG 1 -2.136 -3.387 3.512 0.00 0.00 -0.089 S ATOM 53 C LIG 1 -2.594 -3.057 1.894 0.00 0.00 +0.091 A BRANCH 51 54 ATOM 54 C LIG 1 -2.965 -1.685 5.551 0.00 0.00 +0.424 C ATOM 55 F LIG 1 -3.212 -2.768 6.330 0.00 0.00 -0.165 F ATOM 56 F LIG 1 -3.912 -0.760 5.859 0.00 0.00 -0.165 F ATOM 57 F LIG 1 -1.774 -1.170 5.951 0.00 0.00 -0.165 F ENDBRANCH 51 54 ENDBRANCH 48 49 ENDBRANCH 2 48 BRANCH 1 58 ATOM 58 C LIG 1 -3.519 -0.953 -3.139 0.00 0.00 +0.027 C BRANCH 58 60 ATOM 59 C LIG 1 -3.409 -0.033 -5.486 0.00 0.00 +0.004 C ATOM 60 C LIG 1 -3.977 0.160 -4.090 0.00 0.00 -0.001 C ENDBRANCH 58 60 ENDBRANCH 1 58 TORSDOF 17