REMARK Name = BDB043523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.539 -0.352 0.203 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.540 0.554 -0.555 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.798 -0.005 -0.720 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -3.039 -0.698 -0.014 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.289 1.706 -0.906 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.921 0.824 -1.135 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.480 1.655 0.066 0.00 0.00 +0.166 C BRANCH 7 8 ATOM 8 O LIG 1 -5.505 2.564 -0.361 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -5.221 2.945 -1.217 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -5.018 0.759 1.218 0.00 0.00 +0.176 C BRANCH 10 11 ATOM 11 O LIG 1 -3.960 -0.057 1.747 0.00 0.00 -0.387 OA ATOM 12 H LIG 1 -3.500 0.502 2.413 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -5.734 1.550 2.349 0.00 0.00 +0.176 C BRANCH 13 14 ATOM 14 O LIG 1 -6.907 2.208 1.857 0.00 0.00 -0.386 OA ATOM 15 H LIG 1 -6.676 2.571 0.974 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -4.816 2.568 3.057 0.00 0.00 +0.171 C BRANCH 16 17 ATOM 17 O LIG 1 -3.612 1.909 3.499 0.00 0.00 -0.387 OA ATOM 18 H LIG 1 -3.832 1.594 4.405 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 -5.492 3.201 4.282 0.00 0.00 +0.189 C BRANCH 19 20 ATOM 20 O LIG 1 -5.542 2.222 5.327 0.00 0.00 -0.392 OA ATOM 21 H LIG 1 -6.143 2.573 6.008 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 -5.026 0.077 -1.927 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -4.762 -1.393 -2.318 0.00 0.00 -0.009 C ATOM 24 C LIG 1 -5.598 -1.761 -3.559 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -5.419 -3.224 -3.958 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -5.741 -4.164 -2.804 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.928 -3.818 -1.563 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.102 -2.353 -1.165 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 29 C LIG 1 1.628 0.634 -0.546 0.00 0.00 +0.234 C ATOM 30 N LIG 1 0.716 0.358 0.450 0.00 0.00 -0.302 N ATOM 31 H LIG 1 0.989 0.479 1.418 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 1.458 0.350 -1.729 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 2.892 1.355 -0.047 0.00 0.00 +0.163 C BRANCH 33 35 ATOM 34 C LIG 1 4.475 -0.435 -0.568 0.00 0.00 +0.217 C ATOM 35 N LIG 1 4.042 0.856 -0.796 0.00 0.00 -0.303 N ATOM 36 H LIG 1 4.184 1.227 -1.728 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 3.924 -1.159 0.256 0.00 0.00 -0.275 OA BRANCH 34 41 ATOM 38 C LIG 1 7.915 -1.904 0.177 0.00 0.00 +0.051 C ATOM 39 C LIG 1 7.592 -0.409 0.123 0.00 0.00 +0.019 C ATOM 40 C LIG 1 6.898 -0.033 -1.187 0.00 0.00 +0.014 C ATOM 41 C LIG 1 5.642 -0.873 -1.454 0.00 0.00 +0.075 C ATOM 42 C LIG 1 5.934 -2.375 -1.327 0.00 0.00 +0.014 C ATOM 43 C LIG 1 6.651 -2.745 -0.028 0.00 0.00 +0.019 C BRANCH 38 44 ATOM 44 N LIG 1 8.527 -2.230 1.463 0.00 0.00 -0.327 NA ATOM 45 H LIG 1 8.729 -3.226 1.511 0.00 0.00 +0.118 HD ATOM 46 H LIG 1 9.419 -1.747 1.555 0.00 0.00 +0.118 HD ENDBRANCH 38 44 ENDBRANCH 34 41 ENDBRANCH 33 35 BRANCH 33 47 ATOM 47 C LIG 1 2.667 2.865 -0.212 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 3.792 3.726 0.312 0.00 0.00 -0.045 A ATOM 49 C LIG 1 4.428 4.646 -0.534 0.00 0.00 +0.004 A ATOM 50 C LIG 1 5.457 5.458 -0.053 0.00 0.00 +0.000 A ATOM 51 C LIG 1 5.862 5.360 1.278 0.00 0.00 +0.000 A ATOM 52 C LIG 1 5.228 4.461 2.132 0.00 0.00 +0.000 A ATOM 53 C LIG 1 4.196 3.653 1.653 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 33 47 ENDBRANCH 29 33 ENDBRANCH 1 30 BRANCH 1 54 ATOM 54 C LIG 1 -0.358 -1.744 -0.434 0.00 0.00 +0.086 C BRANCH 54 55 ATOM 55 C LIG 1 0.291 -2.706 0.509 0.00 0.00 +0.038 A ATOM 56 N LIG 1 1.646 -2.752 0.741 0.00 0.00 -0.348 N ATOM 57 H LIG 1 2.366 -2.154 0.344 0.00 0.00 +0.166 HD ATOM 58 C LIG 1 1.868 -3.729 1.672 0.00 0.00 +0.196 A ATOM 59 N LIG 1 0.752 -4.323 2.027 0.00 0.00 -0.244 NA ATOM 60 C LIG 1 -0.234 -3.701 1.306 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 23