REMARK Name = BDB043653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.758 -1.671 -1.078 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.159 -0.521 -0.989 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.210 0.057 -1.820 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.528 0.084 0.192 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -0.274 -0.364 1.304 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -1.351 1.341 0.011 0.00 0.00 +0.097 C BRANCH 6 7 ATOM 7 C LIG 1 -2.834 1.020 -0.143 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.434 0.443 1.139 0.00 0.00 +0.104 C BRANCH 8 9 ATOM 9 N LIG 1 -4.866 0.250 1.018 0.00 0.00 -0.314 N ATOM 10 H LIG 1 -5.200 -0.624 0.630 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 -5.759 1.284 1.220 0.00 0.00 +0.234 C ATOM 12 O LIG 1 -5.408 2.416 1.550 0.00 0.00 -0.274 OA BRANCH 11 13 ATOM 13 C LIG 1 -7.239 0.887 1.085 0.00 0.00 +0.166 C BRANCH 13 14 ATOM 14 N LIG 1 -7.993 2.101 0.808 0.00 0.00 -0.269 N ATOM 15 H LIG 1 -7.789 2.930 1.353 0.00 0.00 +0.153 HD ATOM 16 C LIG 1 -8.629 2.321 -0.372 0.00 0.00 +0.401 C ATOM 17 O LIG 1 -8.760 1.497 -1.263 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 -9.085 3.593 -0.386 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 -9.888 4.083 -1.490 0.00 0.00 +0.107 C ATOM 20 C LIG 1 -9.111 4.059 -2.811 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -10.196 5.544 -1.128 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -11.210 3.315 -1.589 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 14 BRANCH 13 23 ATOM 23 C LIG 1 -7.692 0.216 2.390 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -9.067 -0.405 2.289 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -9.220 -1.728 1.854 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.493 -2.292 1.744 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.622 -1.538 2.061 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.481 -0.221 2.491 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -10.210 0.344 2.603 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 13 23 ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 2.243 -1.216 -0.978 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 O LIG 1 2.504 -0.274 -2.046 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 2.376 -0.746 -2.889 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 2.651 -0.551 0.340 0.00 0.00 +0.129 C BRANCH 33 36 ATOM 34 N LIG 1 4.917 -0.214 -0.482 0.00 0.00 -0.304 N ATOM 35 H LIG 1 4.455 0.180 -1.304 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 4.145 -0.636 0.569 0.00 0.00 +0.216 C ATOM 37 O LIG 1 4.624 -1.030 1.630 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 6.375 -0.228 -0.452 0.00 0.00 +0.162 C BRANCH 38 39 ATOM 39 C LIG 1 6.804 1.152 -0.988 0.00 0.00 +0.234 C ATOM 40 N LIG 1 7.811 1.765 -0.272 0.00 0.00 -0.310 N ATOM 41 H LIG 1 8.002 1.433 0.669 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.306 1.657 -1.993 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 8.243 3.100 -0.631 0.00 0.00 +0.144 C BRANCH 43 44 ATOM 44 C LIG 1 9.434 3.548 0.152 0.00 0.00 +0.027 A ATOM 45 C LIG 1 9.518 4.755 0.830 0.00 0.00 +0.124 A ATOM 46 N LIG 1 10.618 5.125 1.502 0.00 0.00 -0.218 NA ATOM 47 C LIG 1 11.665 4.282 1.507 0.00 0.00 +0.128 A ATOM 48 C LIG 1 12.904 4.713 2.227 0.00 0.00 +0.088 C ATOM 49 N LIG 1 11.693 3.101 0.869 0.00 0.00 -0.240 NA ATOM 50 C LIG 1 10.578 2.770 0.197 0.00 0.00 +0.121 A BRANCH 45 51 ATOM 51 N LIG 1 8.463 5.670 0.857 0.00 0.00 -0.343 N ATOM 52 H LIG 1 8.246 6.004 -0.075 0.00 0.00 +0.144 HD ATOM 53 H LIG 1 7.632 5.256 1.265 0.00 0.00 +0.144 HD ENDBRANCH 45 51 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 54 ATOM 54 C LIG 1 6.960 -1.378 -1.316 0.00 0.00 +0.015 C ATOM 55 C LIG 1 8.495 -1.356 -1.288 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 6.903 -3.932 -1.684 0.00 0.00 +0.004 C ATOM 57 C LIG 1 6.421 -2.752 -0.851 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 38 54 ENDBRANCH 34 38 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 58 ATOM 58 C LIG 1 0.352 -2.835 -0.146 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 0.591 -4.254 -0.721 0.00 0.00 -0.009 C ATOM 60 C LIG 1 2.083 -4.564 -0.943 0.00 0.00 +0.003 C ATOM 61 C LIG 1 2.366 -6.062 -0.926 0.00 0.00 +0.000 C ATOM 62 C LIG 1 2.026 -6.679 0.431 0.00 0.00 +0.000 C ATOM 63 C LIG 1 0.883 -5.963 1.152 0.00 0.00 +0.000 C ATOM 64 C LIG 1 -0.088 -5.322 0.168 0.00 0.00 +0.003 C ENDBRANCH 58 59 ENDBRANCH 1 58 TORSDOF 24