REMARK Name = BDB044215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.476 2.974 -1.266 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.610 1.728 -0.653 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.820 1.718 -1.656 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.318 2.046 -0.306 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.143 1.742 0.798 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.470 0.831 0.152 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -1.807 -0.550 0.353 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.764 -1.738 0.116 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.013 -1.968 -1.389 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.502 -3.381 -1.726 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.162 -4.063 -0.537 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.197 -4.187 0.642 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.217 -3.016 0.762 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.922 1.549 1.464 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.417 2.850 1.081 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.686 3.234 0.560 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.018 0.794 2.259 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.475 -0.393 2.843 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.754 -0.126 3.442 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.647 1.643 3.382 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.953 -0.295 4.469 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.013 1.115 3.881 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.583 2.079 4.926 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.910 2.938 -0.918 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.098 3.296 0.015 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.709 1.856 -1.234 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.332 0.908 -1.918 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.151 1.961 -0.692 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 4.593 0.628 -0.299 0.00 0.00 -0.288 N ATOM 30 H LIG 1 4.518 -0.053 -1.043 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 4.243 0.168 0.946 0.00 0.00 +0.301 C ATOM 32 N LIG 1 4.546 -1.159 1.097 0.00 0.00 -0.295 N ATOM 33 H LIG 1 4.752 -1.652 0.240 0.00 0.00 +0.151 HD ATOM 34 O LIG 1 3.759 0.884 1.811 0.00 0.00 -0.253 OA BRANCH 32 35 ATOM 35 C LIG 1 4.107 -1.982 2.235 0.00 0.00 +0.028 C ATOM 36 C LIG 1 2.581 -2.140 2.208 0.00 0.00 +0.031 C ATOM 37 C LIG 1 4.752 -3.374 2.086 0.00 0.00 +0.031 C ATOM 38 C LIG 1 4.562 -1.392 3.581 0.00 0.00 +0.031 C ENDBRANCH 32 35 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 5.077 2.634 -1.720 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 5.408 1.808 -2.945 0.00 0.00 -0.045 A ATOM 41 C LIG 1 6.536 0.974 -2.952 0.00 0.00 +0.004 A ATOM 42 C LIG 1 6.837 0.199 -4.073 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.013 0.247 -5.196 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.891 1.073 -5.201 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.590 1.851 -4.082 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.190 3.017 -2.774 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 -0.236 1.765 -3.454 0.00 0.00 +0.061 A ATOM 48 N LIG 1 -1.541 1.331 -3.340 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 -1.619 0.248 -4.078 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -0.432 -0.022 -4.696 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -0.244 -0.810 -5.298 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 0.457 0.943 -4.316 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18