REMARK Name = BDB055581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.672 -0.519 -1.506 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.703 -1.591 -1.673 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -2.631 -2.215 -0.861 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -4.058 -1.243 -1.862 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -5.081 -1.743 -1.019 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.422 -1.366 -1.209 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -6.772 -0.533 -2.268 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -5.789 -0.081 -3.141 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -4.452 -0.439 -2.942 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -4.746 -2.625 0.133 0.00 0.00 +0.195 C ATOM 11 O LIG 1 -3.720 -2.410 0.777 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.619 -3.759 0.520 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -5.761 -4.061 1.879 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -6.568 -5.127 2.276 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.223 -5.899 1.318 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.069 -5.611 -0.038 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.264 -4.544 -0.442 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -2.098 0.586 -0.511 0.00 0.00 +0.126 C BRANCH 18 19 ATOM 19 N LIG 1 -2.415 0.069 0.811 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -2.782 -0.883 0.860 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -2.811 0.932 1.808 0.00 0.00 +0.214 C ATOM 22 O LIG 1 -2.785 2.153 1.688 0.00 0.00 -0.276 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.249 0.237 3.084 0.00 0.00 +0.110 C BRANCH 23 24 ATOM 24 C LIG 1 -4.494 0.871 3.714 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -5.704 0.773 2.784 0.00 0.00 +0.019 C BRANCH 24 26 ATOM 26 C LIG 1 -4.262 2.301 4.157 0.00 0.00 +0.308 C ATOM 27 O LIG 1 -5.021 3.245 4.013 0.00 0.00 -0.251 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.119 2.454 4.856 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 -3.080 3.420 5.013 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 30 ATOM 30 C LIG 1 -1.200 0.053 -2.856 0.00 0.00 +0.059 C BRANCH 30 34 ATOM 31 C LIG 1 2.937 1.320 -2.756 0.00 0.00 +0.121 A ATOM 32 C LIG 1 2.614 -0.017 -2.984 0.00 0.00 +0.046 A ATOM 33 C LIG 1 1.276 -0.420 -3.020 0.00 0.00 +0.007 A ATOM 34 C LIG 1 0.242 0.507 -2.834 0.00 0.00 -0.045 A ATOM 35 C LIG 1 0.571 1.848 -2.609 0.00 0.00 +0.007 A ATOM 36 C LIG 1 1.909 2.247 -2.568 0.00 0.00 +0.046 A BRANCH 31 37 ATOM 37 O LIG 1 4.199 1.843 -2.690 0.00 0.00 -0.492 OA BRANCH 37 38 ATOM 38 C LIG 1 5.289 0.953 -2.946 0.00 0.00 +0.235 C BRANCH 38 39 ATOM 39 C LIG 1 6.599 1.732 -2.831 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 40 C LIG 1 5.563 3.922 -0.482 0.00 0.00 +0.088 C ATOM 41 C LIG 1 6.570 2.849 -0.486 0.00 0.00 +0.126 A ATOM 42 C LIG 1 7.015 1.935 -1.417 0.00 0.00 +0.086 A ATOM 43 N LIG 1 7.986 1.139 -0.850 0.00 0.00 -0.214 NA ATOM 44 C LIG 1 8.098 1.591 0.386 0.00 0.00 +0.228 A ATOM 45 O LIG 1 7.257 2.634 0.675 0.00 0.00 -0.440 OA BRANCH 44 46 ATOM 46 C LIG 1 8.983 1.137 1.457 0.00 0.00 +0.037 A ATOM 47 C LIG 1 8.946 1.701 2.741 0.00 0.00 +0.013 A ATOM 48 C LIG 1 9.807 1.249 3.745 0.00 0.00 +0.001 A ATOM 49 C LIG 1 10.716 0.229 3.478 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.766 -0.343 2.208 0.00 0.00 +0.001 A ATOM 51 C LIG 1 9.903 0.109 1.206 0.00 0.00 +0.013 A ENDBRANCH 44 46 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 17