REMARK Name = BDB044181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.998 -0.680 -0.018 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.108 0.467 -0.882 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.001 -0.311 -1.020 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.639 -0.272 -1.972 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.547 1.029 -1.891 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.790 0.640 0.492 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -6.171 1.492 0.341 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -4.827 1.675 0.373 0.00 0.00 -0.270 N ATOM 9 H LIG 1 -4.556 2.498 -0.150 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -6.782 0.493 0.676 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -6.746 2.640 -0.099 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 -8.787 2.941 1.181 0.00 0.00 +0.048 C ATOM 13 C LIG 1 -8.178 2.632 -0.175 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 -4.177 -0.651 1.245 0.00 0.00 +0.067 C BRANCH 14 15 ATOM 15 C LIG 1 -4.866 -1.833 0.591 0.00 0.00 -0.045 A ATOM 16 C LIG 1 -5.259 -2.892 1.437 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -5.865 -4.042 0.930 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.088 -4.162 -0.438 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.710 -3.127 -1.292 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.116 -1.968 -0.780 0.00 0.00 +0.004 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.291 0.134 -0.276 0.00 0.00 +0.234 C ATOM 22 N LIG 1 1.198 0.123 0.768 0.00 0.00 -0.308 N ATOM 23 H LIG 1 1.177 -0.681 1.395 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 0.490 0.755 -1.317 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 2.509 0.782 0.653 0.00 0.00 +0.104 C BRANCH 25 26 ATOM 26 C LIG 1 2.323 2.326 0.664 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 3.209 3.071 -0.361 0.00 0.00 -0.009 C ATOM 28 C LIG 1 2.760 4.543 -0.510 0.00 0.00 +0.003 C ATOM 29 C LIG 1 3.632 5.505 0.288 0.00 0.00 +0.000 C ATOM 30 C LIG 1 5.093 5.450 -0.161 0.00 0.00 +0.000 C ATOM 31 C LIG 1 5.518 4.071 -0.669 0.00 0.00 +0.000 C ATOM 32 C LIG 1 4.707 2.957 -0.020 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 3.462 0.298 1.790 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 O LIG 1 2.968 0.758 3.062 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 2.066 0.402 3.145 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 3.636 -1.240 1.911 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 O LIG 1 2.334 -1.812 2.197 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 2.503 -2.721 2.512 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 4.210 -1.961 0.680 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 5.746 -2.101 0.656 0.00 0.00 -0.015 C ATOM 41 C LIG 1 6.485 -0.770 0.534 0.00 0.00 +0.007 C ATOM 42 C LIG 1 6.156 -3.014 -0.507 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 25 33 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 43 ATOM 43 C LIG 1 -0.741 -2.197 0.011 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -0.475 -2.828 -1.338 0.00 0.00 -0.045 A ATOM 45 C LIG 1 0.766 -2.685 -1.974 0.00 0.00 +0.004 A ATOM 46 C LIG 1 0.981 -3.235 -3.240 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -0.036 -3.947 -3.875 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -1.269 -4.111 -3.245 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -1.489 -3.552 -1.985 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19