REMARK Name = BDB048964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.543 0.216 0.810 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -0.376 -0.396 1.599 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.578 0.766 0.221 0.00 0.00 +0.216 C ATOM 4 O LIG 1 0.590 1.213 -0.923 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.810 0.761 1.131 0.00 0.00 +0.074 C ATOM 6 C LIG 1 1.569 1.713 2.306 0.00 0.00 +0.017 C BRANCH 5 7 ATOM 7 C LIG 1 3.074 1.127 0.321 0.00 0.00 +0.045 C BRANCH 7 8 ATOM 8 C LIG 1 4.372 0.534 0.900 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 4.619 1.118 2.175 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 5.508 0.849 2.468 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 5.599 0.686 -0.057 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 5.405 -0.090 -1.282 0.00 0.00 -0.275 N ATOM 13 H LIG 1 4.903 0.315 -2.062 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 5.495 -1.448 -1.309 0.00 0.00 +0.401 C ATOM 15 O LIG 1 5.890 -2.139 -0.384 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 5.047 -1.886 -2.506 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 4.993 -3.305 -2.801 0.00 0.00 +0.107 C ATOM 18 C LIG 1 6.390 -3.935 -2.782 0.00 0.00 +0.055 C ATOM 19 C LIG 1 4.439 -3.384 -4.233 0.00 0.00 +0.055 C ATOM 20 C LIG 1 4.023 -4.032 -1.862 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 5.974 2.140 -0.417 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 6.658 2.904 0.692 0.00 0.00 -0.046 A ATOM 23 C LIG 1 5.963 3.874 1.425 0.00 0.00 +0.004 A ATOM 24 C LIG 1 6.596 4.569 2.456 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.929 4.305 2.762 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.631 3.343 2.038 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.000 2.645 1.008 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -1.801 -0.036 0.088 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 -1.563 -1.031 -1.086 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 -0.736 -2.121 -0.622 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -0.231 -2.429 -1.394 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -2.834 -1.627 -1.731 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 -3.570 -3.353 -0.046 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -3.835 -2.265 -0.791 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 -5.170 -1.599 -0.696 0.00 0.00 +0.240 C ATOM 36 N LIG 1 -6.235 -2.463 -0.592 0.00 0.00 -0.311 N ATOM 37 H LIG 1 -6.054 -3.437 -0.795 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -5.277 -0.383 -0.783 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 -7.596 -1.981 -0.717 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 C LIG 1 -8.617 -2.919 -0.059 0.00 0.00 -0.000 C ATOM 41 C LIG 1 -8.708 -4.267 -0.779 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -9.995 -2.253 -0.038 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 -2.488 1.274 -0.356 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 -3.301 1.981 0.755 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -2.437 2.468 1.929 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -3.252 3.242 2.963 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -4.024 4.396 2.335 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -4.898 3.915 1.184 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -4.081 3.158 0.141 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 20