REMARK Name = BDB044186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.218 -0.021 1.065 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.905 0.998 0.124 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.077 0.539 -0.455 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.201 -0.468 -0.466 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.480 2.138 -0.053 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.702 1.273 -1.560 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.152 0.787 -2.927 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.056 -0.732 -3.192 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.415 -1.451 -3.180 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.456 -2.727 -4.027 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.092 -3.393 -4.117 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.058 -2.471 -4.761 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.335 -0.984 -4.527 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.248 1.280 -1.462 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.759 0.123 -0.782 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.212 0.006 0.012 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.835 2.559 -0.808 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.260 2.433 -0.746 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.443 1.475 -0.677 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.291 3.015 0.558 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -4.440 2.098 1.789 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -5.891 1.820 2.180 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.712 2.734 2.981 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.188 0.334 1.192 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.400 1.162 1.739 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.076 -0.004 0.192 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.737 -0.675 -0.784 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.518 0.521 0.382 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 4.365 -0.219 -0.551 0.00 0.00 -0.269 N ATOM 30 H LIG 1 4.055 -0.269 -1.515 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.034 -1.337 -0.155 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.232 -1.659 1.005 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.423 -2.020 -1.255 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.145 -3.272 -1.132 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.501 -3.067 -0.448 0.00 0.00 +0.055 C ATOM 36 C LIG 1 6.389 -3.724 -2.580 0.00 0.00 +0.055 C ATOM 37 C LIG 1 5.301 -4.336 -0.424 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.615 2.029 0.105 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.215 2.894 1.278 0.00 0.00 -0.045 A ATOM 40 C LIG 1 2.103 3.742 1.191 0.00 0.00 +0.004 A ATOM 41 C LIG 1 1.714 4.517 2.285 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.439 4.462 3.473 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.557 3.635 3.567 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.946 2.859 2.474 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.929 -0.028 2.426 0.00 0.00 +0.034 C BRANCH 45 47 ATOM 46 C LIG 1 -1.564 -1.240 4.531 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -0.688 -1.295 3.274 0.00 0.00 -0.015 C ATOM 48 C LIG 1 0.773 -1.488 3.679 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 19