REMARK Name = BDB054780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 2.096 1.631 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.861 1.837 2.680 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -2.417 2.683 2.813 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.383 1.685 3.569 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.506 2.542 0.283 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.498 3.120 -0.559 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.214 2.452 -0.635 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.232 1.471 -0.549 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.448 0.780 0.104 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.901 -0.370 -0.806 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.408 -1.460 -0.129 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -4.387 -1.460 0.883 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.835 -0.319 -2.030 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.771 -2.698 -0.806 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -6.285 -2.865 -1.083 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -6.792 -1.761 -2.024 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -7.079 -2.840 0.234 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -6.481 -4.241 -1.742 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -5.577 -5.053 -1.915 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -7.753 -4.578 -2.105 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -8.505 -3.908 -2.165 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.862 -5.455 -2.599 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -4.609 1.754 0.448 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -5.706 1.089 1.285 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -5.234 2.429 -0.776 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 0.087 0.863 1.486 0.00 0.00 +0.106 C BRANCH 26 31 ATOM 27 N LIG 1 3.860 0.716 -0.576 0.00 0.00 -0.265 N ATOM 28 C LIG 1 2.758 0.013 -1.074 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.680 -0.499 -2.190 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 1.638 -0.188 -0.046 0.00 0.00 +0.181 C ATOM 31 N LIG 1 1.269 1.080 0.626 0.00 0.00 -0.286 NA ATOM 32 C LIG 1 2.458 1.758 1.244 0.00 0.00 +0.033 C ATOM 33 C LIG 1 2.469 1.827 2.788 0.00 0.00 +0.029 C ATOM 34 C LIG 1 2.473 3.208 0.706 0.00 0.00 +0.029 C ATOM 35 C LIG 1 3.823 1.095 0.832 0.00 0.00 +0.135 C BRANCH 27 37 ATOM 36 C LIG 1 6.343 0.883 -0.816 0.00 0.00 +0.142 A ATOM 37 C LIG 1 5.039 0.946 -1.358 0.00 0.00 +0.078 A ATOM 38 C LIG 1 4.905 1.260 -2.720 0.00 0.00 +0.027 A ATOM 39 C LIG 1 6.020 1.553 -3.510 0.00 0.00 +0.002 A ATOM 40 C LIG 1 7.291 1.544 -2.949 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.453 1.213 -1.605 0.00 0.00 +0.047 A BRANCH 36 42 ATOM 42 O LIG 1 6.489 0.478 0.488 0.00 0.00 -0.490 OA BRANCH 42 43 ATOM 43 C LIG 1 7.517 -0.483 0.756 0.00 0.00 +0.231 C BRANCH 43 44 ATOM 44 C LIG 1 7.274 -1.844 0.098 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 5.941 -2.474 0.486 0.00 0.00 +0.163 C BRANCH 45 47 ATOM 46 C LIG 1 4.684 -3.283 2.305 0.00 0.00 +0.193 C ATOM 47 O LIG 1 5.905 -2.679 1.898 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 27 37 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 18