REMARK Name = BDB043769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.641 -0.564 1.765 0.00 0.00 +0.224 C ATOM 2 N LIG 1 -0.316 -0.765 1.461 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.382 -0.095 1.768 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.529 -1.347 1.424 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.168 -1.983 0.788 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.462 -1.677 -0.024 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 1.761 -2.757 -0.908 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 2.729 -2.861 -0.925 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 1.311 -0.412 -0.902 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 2.610 0.002 -1.634 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 3.684 0.415 -0.619 0.00 0.00 +0.217 C ATOM 12 N LIG 1 4.944 0.548 -1.153 0.00 0.00 -0.309 N ATOM 13 H LIG 1 5.096 0.417 -2.143 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.439 0.599 0.569 0.00 0.00 -0.275 OA BRANCH 12 15 ATOM 15 C LIG 1 6.080 0.958 -0.343 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LIG 1 6.310 2.452 -0.233 0.00 0.00 +0.058 A ATOM 17 N LIG 1 7.272 2.835 0.648 0.00 0.00 -0.258 NA ATOM 18 C LIG 1 7.513 4.158 0.786 0.00 0.00 +0.111 A ATOM 19 C LIG 1 6.852 5.139 0.069 0.00 0.00 +0.020 A ATOM 20 C LIG 1 5.888 4.739 -0.846 0.00 0.00 +0.003 A ATOM 21 C LIG 1 5.613 3.382 -1.003 0.00 0.00 +0.025 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 2.389 1.137 -2.676 0.00 0.00 -0.005 C ATOM 23 C LIG 1 1.752 2.395 -2.077 0.00 0.00 +0.008 C ATOM 24 C LIG 1 1.565 0.658 -3.876 0.00 0.00 +0.008 C ENDBRANCH 10 22 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 0.340 -3.078 1.874 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 0.524 -4.552 1.459 0.00 0.00 -0.009 C ATOM 27 C LIG 1 2.002 -4.947 1.286 0.00 0.00 +0.003 C ATOM 28 C LIG 1 2.214 -6.082 0.284 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.095 -7.112 0.368 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.272 -6.506 0.046 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -0.352 -4.995 0.284 0.00 0.00 +0.003 C ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 -1.993 0.744 2.472 0.00 0.00 +0.147 C BRANCH 32 36 ATOM 33 C LIG 1 -3.362 3.537 -1.330 0.00 0.00 +0.086 A ATOM 34 C LIG 1 -2.538 3.084 -0.244 0.00 0.00 +0.183 A ATOM 35 N LIG 1 -2.925 1.981 0.461 0.00 0.00 -0.282 N ATOM 36 C LIG 1 -1.970 1.827 1.441 0.00 0.00 +0.150 A ATOM 37 N LIG 1 -1.058 2.775 1.298 0.00 0.00 -0.133 NA ATOM 38 C LIG 1 -4.070 1.294 0.108 0.00 0.00 +0.123 A ATOM 39 C LIG 1 -4.790 1.739 -0.945 0.00 0.00 +0.089 A ATOM 40 N LIG 1 -1.421 3.574 0.234 0.00 0.00 -0.128 NA ATOM 41 N LIG 1 -4.453 2.889 -1.655 0.00 0.00 -0.246 NA BRANCH 39 42 ATOM 42 C LIG 1 -6.005 1.010 -1.369 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -7.121 1.703 -1.838 0.00 0.00 +0.120 A ATOM 44 N LIG 1 -8.275 1.121 -2.253 0.00 0.00 -0.263 NA ATOM 45 C LIG 1 -8.316 -0.226 -2.220 0.00 0.00 +0.111 A ATOM 46 C LIG 1 -7.263 -1.016 -1.791 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -6.095 -0.387 -1.362 0.00 0.00 +0.013 A ENDBRANCH 39 42 BRANCH 33 48 ATOM 48 C LIG 1 -2.978 4.785 -2.092 0.00 0.00 +0.059 C BRANCH 48 50 ATOM 49 C LIG 1 -1.356 3.716 -3.722 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -2.655 4.488 -3.556 0.00 0.00 +0.003 C ENDBRANCH 48 50 ENDBRANCH 33 48 ENDBRANCH 32 36 BRANCH 32 51 ATOM 51 C LIG 1 -1.103 1.071 3.681 0.00 0.00 +0.057 C BRANCH 51 52 ATOM 52 C LIG 1 -1.208 0.054 4.789 0.00 0.00 -0.028 A ATOM 53 C LIG 1 -0.182 -0.854 5.036 0.00 0.00 +0.114 A ATOM 54 N LIG 1 -0.223 -1.802 5.997 0.00 0.00 -0.263 NA ATOM 55 C LIG 1 -1.337 -1.848 6.758 0.00 0.00 +0.111 A ATOM 56 C LIG 1 -2.410 -0.989 6.601 0.00 0.00 +0.020 A ATOM 57 C LIG 1 -2.342 -0.024 5.600 0.00 0.00 +0.006 A ENDBRANCH 51 52 ENDBRANCH 32 51 ENDBRANCH 1 32 TORSDOF 18