REMARK Name = BDB044199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.344 -1.542 -0.517 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.936 -0.848 0.024 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.856 -1.556 0.741 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.919 -0.761 -0.902 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.992 -0.118 -1.949 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.290 -0.357 -0.250 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.730 0.608 0.875 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.154 2.040 0.755 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.832 2.973 1.770 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.419 4.435 1.576 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.012 4.601 0.999 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.102 3.457 1.420 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.622 2.104 0.919 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.270 -1.575 -0.380 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 3.536 -2.734 -0.818 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 4.122 -3.509 -0.776 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.433 -1.288 -1.364 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 6.140 -0.099 -1.018 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 6.998 -0.330 -0.625 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 6.408 -2.465 -1.594 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 7.701 -2.368 0.637 0.00 0.00 +0.007 C ATOM 22 C LIG 1 6.923 -3.232 -0.353 0.00 0.00 -0.015 C ATOM 23 C LIG 1 7.809 -4.396 -0.814 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.485 -0.730 -0.941 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.552 -0.546 -1.935 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.062 0.172 -0.073 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -1.715 0.288 1.103 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.182 1.026 -0.693 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -4.083 1.391 0.396 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -3.699 1.943 1.152 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -5.014 0.498 0.836 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -5.365 -0.505 0.235 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.440 0.891 2.057 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.397 0.094 2.798 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -7.743 0.026 2.068 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -5.843 -1.302 3.109 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -6.591 0.848 4.122 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -2.562 2.254 -1.378 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -3.484 2.873 -2.406 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -4.642 3.558 -2.012 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -5.506 4.099 -2.965 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.220 3.968 -4.323 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.063 3.306 -4.726 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.200 2.759 -3.773 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.303 -2.909 -1.206 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 -1.376 -3.860 -0.782 0.00 0.00 +0.061 A ATOM 47 N LIG 1 -1.315 -5.175 -1.189 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 -2.397 -5.747 -0.715 0.00 0.00 +0.196 A ATOM 49 N LIG 1 -3.154 -4.867 -0.000 0.00 0.00 -0.351 N ATOM 50 H LIG 1 -4.041 -5.062 0.442 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -2.512 -3.660 -0.025 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19