REMARK Name = BDB044886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.286 2.255 -0.164 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.685 0.779 -0.037 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.142 1.609 0.321 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.337 0.853 -0.305 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.311 -0.128 -0.679 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.446 -0.476 -0.103 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.685 -0.416 0.822 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.921 0.366 0.319 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.685 1.884 0.213 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.970 2.719 0.241 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.186 1.924 -0.210 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.418 0.702 0.677 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.128 0.091 1.230 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.758 -0.895 -1.571 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -1.566 -1.050 -2.373 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -0.787 -0.950 -1.786 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.555 -2.216 -1.716 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.787 -2.431 -3.115 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.938 -2.210 -3.550 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -2.822 -3.447 -1.155 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.919 -4.797 -0.614 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -3.577 -4.780 -1.347 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -2.705 -5.941 -0.858 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 1.739 2.062 -0.106 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.110 1.470 -0.842 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.385 2.013 1.108 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.849 2.372 2.153 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.790 1.429 1.084 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.697 2.078 0.019 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 4.738 3.591 0.021 0.00 0.00 -0.047 A ATOM 31 C LIG 1 4.888 4.321 1.208 0.00 0.00 +0.003 A ATOM 32 C LIG 1 4.942 5.716 1.181 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.864 6.398 -0.031 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.732 5.685 -1.220 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.675 4.290 -1.195 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 3.666 -0.091 0.878 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 4.870 -0.861 1.390 0.00 0.00 +0.216 C ATOM 38 N LIG 1 4.803 -2.243 1.317 0.00 0.00 -0.299 N ATOM 39 C LIG 1 3.661 -3.021 0.825 0.00 0.00 +0.123 C ATOM 40 C LIG 1 4.088 -4.326 0.120 0.00 0.00 +0.103 C ATOM 41 N LIG 1 5.084 -5.151 0.833 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 4.598 -6.500 1.105 0.00 0.00 +0.105 C ATOM 43 C LIG 1 5.594 -4.502 2.051 0.00 0.00 +0.103 C ATOM 44 C LIG 1 5.938 -3.020 1.821 0.00 0.00 +0.123 C ATOM 45 O LIG 1 5.859 -0.279 1.837 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.115 3.134 -1.357 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.075 4.593 -1.098 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.193 5.133 -0.507 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.006 4.631 -0.168 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 1.013 6.486 -0.443 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.143 6.844 -0.952 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.733 5.679 -1.361 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18