REMARK Name = BDB043921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.828 0.225 -0.378 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.601 0.207 0.241 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.427 -0.487 0.961 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.037 0.886 -1.394 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.594 0.801 -0.366 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 0.576 2.343 -0.430 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.009 3.120 0.765 0.00 0.00 -0.015 C ATOM 8 C LIG 1 0.617 2.778 2.113 0.00 0.00 +0.007 C ATOM 9 C LIG 1 0.118 4.626 0.508 0.00 0.00 +0.007 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C LIG 1 1.874 0.195 0.277 0.00 0.00 +0.143 C BRANCH 10 11 ATOM 11 O LIG 1 1.669 -1.231 0.432 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 1.382 -1.577 -0.432 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 3.138 0.393 -0.569 0.00 0.00 +0.129 C BRANCH 13 14 ATOM 14 C LIG 1 4.146 1.250 0.165 0.00 0.00 +0.216 C ATOM 15 N LIG 1 5.417 0.730 0.196 0.00 0.00 -0.304 N ATOM 16 H LIG 1 5.565 -0.235 -0.079 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 3.858 2.340 0.648 0.00 0.00 -0.276 OA BRANCH 15 18 ATOM 18 C LIG 1 6.498 1.374 0.958 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 C LIG 1 7.802 0.997 0.225 0.00 0.00 +0.234 C ATOM 20 N LIG 1 7.775 1.344 -1.115 0.00 0.00 -0.310 N ATOM 21 H LIG 1 6.876 1.621 -1.490 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 8.771 0.470 0.762 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 8.763 0.851 -2.045 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 8.258 -0.404 -2.710 0.00 0.00 -0.030 A ATOM 25 C LIG 1 8.426 -1.651 -2.090 0.00 0.00 +0.005 A ATOM 26 C LIG 1 7.924 -2.811 -2.681 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.243 -2.736 -3.894 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.063 -1.502 -4.518 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.564 -0.340 -3.927 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 30 ATOM 30 C LIG 1 6.460 0.931 2.429 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 6.935 2.012 3.424 0.00 0.00 -0.015 C ATOM 32 C LIG 1 8.391 2.425 3.218 0.00 0.00 +0.007 C ATOM 33 C LIG 1 6.739 1.514 4.859 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 18 30 ENDBRANCH 15 18 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 10 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 -2.874 -0.764 0.158 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 C LIG 1 -2.459 -2.148 -0.412 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 -3.436 -3.334 -0.263 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 O LIG 1 -3.282 -3.876 1.050 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -2.378 -4.225 1.129 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 -4.932 -3.030 -0.556 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 N LIG 1 -5.089 -2.197 -1.745 0.00 0.00 -0.276 N ATOM 41 H LIG 1 -4.444 -2.248 -2.520 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 -6.111 -1.306 -1.883 0.00 0.00 +0.401 C ATOM 43 O LIG 1 -7.032 -1.161 -1.094 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.921 -0.599 -3.020 0.00 0.00 -0.446 OA BRANCH 44 45 ATOM 45 C LIG 1 -6.816 0.510 -3.193 0.00 0.00 +0.269 C BRANCH 45 46 ATOM 46 C LIG 1 -6.365 1.708 -2.391 0.00 0.00 -0.010 A ATOM 47 C LIG 1 -5.025 2.119 -2.409 0.00 0.00 +0.007 A ATOM 48 C LIG 1 -4.609 3.222 -1.661 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -5.530 3.933 -0.895 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -6.867 3.542 -0.878 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.284 2.436 -1.623 0.00 0.00 +0.007 A ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 52 ATOM 52 C LIG 1 -5.786 -4.309 -0.740 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 -5.944 -5.235 0.481 0.00 0.00 -0.015 C ATOM 54 C LIG 1 -6.810 -6.442 0.099 0.00 0.00 +0.007 C ATOM 55 C LIG 1 -6.564 -4.521 1.682 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 -3.062 -0.752 1.688 0.00 0.00 +0.015 C BRANCH 56 58 ATOM 57 C LIG 1 -5.385 0.328 1.770 0.00 0.00 +0.007 C ATOM 58 C LIG 1 -3.943 0.375 2.276 0.00 0.00 -0.016 C ATOM 59 C LIG 1 -3.357 1.767 2.080 0.00 0.00 +0.007 C ENDBRANCH 56 58 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 26