REMARK Name = BDB044367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.511 1.708 0.370 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.704 1.849 -0.487 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.544 2.182 -1.433 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.995 1.607 -0.076 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.288 1.323 1.086 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.067 1.705 -1.185 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -5.248 0.996 -0.680 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.629 1.355 0.188 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.372 -0.364 -0.886 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.634 -0.994 -1.645 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.465 -1.048 -0.043 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -6.870 -2.258 -0.758 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -6.131 -2.929 -0.930 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -7.878 -2.199 -1.699 0.00 0.00 +0.231 C ATOM 15 O LIG 1 -8.599 -1.213 -1.847 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.052 -3.494 -2.522 0.00 0.00 +0.140 C ATOM 17 N LIG 1 -9.178 -3.357 -3.478 0.00 0.00 -0.306 NA ATOM 18 H LIG 1 -9.779 -2.590 -3.159 0.00 0.00 +0.123 HD ATOM 19 C LIG 1 -8.578 -3.001 -4.763 0.00 0.00 +0.081 C ATOM 20 C LIG 1 -7.339 -3.868 -4.804 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -6.823 -3.815 -3.374 0.00 0.00 +0.029 C ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 22 ATOM 22 C LIG 1 -5.883 -1.363 1.343 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -6.915 -1.899 2.309 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -7.767 -1.022 2.994 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.732 -1.517 3.873 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.853 -2.891 4.075 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.012 -3.770 3.397 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.047 -3.278 2.518 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 11 22 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 -4.415 3.163 -1.515 0.00 0.00 +0.067 C BRANCH 29 30 ATOM 30 C LIG 1 -3.424 3.834 -2.438 0.00 0.00 -0.045 A ATOM 31 C LIG 1 -3.212 3.347 -3.736 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -2.281 3.955 -4.579 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.561 5.063 -4.139 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.779 5.570 -2.861 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.710 4.963 -2.016 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 36 ATOM 36 C LIG 1 -0.311 0.217 0.772 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 -0.211 -0.597 -0.409 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -0.985 -0.371 -0.956 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 0.866 -0.123 1.688 0.00 0.00 +0.129 C BRANCH 39 42 ATOM 40 N LIG 1 3.270 -0.324 1.787 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.080 -1.248 2.164 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 2.223 0.381 1.233 0.00 0.00 +0.216 C ATOM 43 O LIG 1 2.388 1.367 0.525 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 4.671 -0.056 1.443 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 5.356 -1.426 1.237 0.00 0.00 +0.240 C ATOM 46 N LIG 1 6.644 -1.510 0.764 0.00 0.00 -0.254 N ATOM 47 H LIG 1 6.941 -2.474 0.693 0.00 0.00 +0.158 HD ATOM 48 C LIG 1 7.375 -0.564 0.061 0.00 0.00 +0.236 C ATOM 49 O LIG 1 6.970 0.572 -0.169 0.00 0.00 -0.274 OA ATOM 50 O LIG 1 4.772 -2.489 1.485 0.00 0.00 -0.273 OA BRANCH 48 51 ATOM 51 C LIG 1 8.733 -1.096 -0.468 0.00 0.00 +0.142 C BRANCH 51 52 ATOM 52 N LIG 1 9.422 -0.029 -1.222 0.00 0.00 -0.320 NA ATOM 53 H LIG 1 10.120 -0.443 -1.838 0.00 0.00 +0.119 HD ATOM 54 H LIG 1 8.743 0.455 -1.814 0.00 0.00 +0.119 HD ENDBRANCH 51 52 BRANCH 51 55 ATOM 55 C LIG 1 9.628 -1.598 0.681 0.00 0.00 +0.063 C BRANCH 55 56 ATOM 56 C LIG 1 10.808 -2.410 0.199 0.00 0.00 -0.045 A ATOM 57 C LIG 1 12.055 -1.801 0.007 0.00 0.00 +0.004 A ATOM 58 C LIG 1 13.143 -2.544 -0.455 0.00 0.00 +0.000 A ATOM 59 C LIG 1 12.993 -3.901 -0.732 0.00 0.00 +0.000 A ATOM 60 C LIG 1 11.757 -4.517 -0.546 0.00 0.00 +0.000 A ATOM 61 C LIG 1 10.667 -3.776 -0.084 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 48 51 ENDBRANCH 44 45 BRANCH 44 62 ATOM 62 C LIG 1 5.375 0.823 2.510 0.00 0.00 +0.015 C ATOM 63 C LIG 1 5.037 2.304 2.281 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 C LIG 1 5.513 -0.918 4.411 0.00 0.00 +0.004 C ATOM 65 C LIG 1 5.066 0.471 3.983 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 44 62 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 1 36 BRANCH 1 66 ATOM 66 C LIG 1 -0.528 2.653 1.589 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 -0.759 4.143 1.267 0.00 0.00 -0.015 C ATOM 68 C LIG 1 0.325 4.718 0.355 0.00 0.00 +0.007 C ATOM 69 C LIG 1 -0.821 4.949 2.567 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 1 66 TORSDOF 24