REMARK Name = BDB044723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.631 -1.347 0.508 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.190 -1.196 -1.239 0.00 0.00 +0.230 C ATOM 3 N LIG 1 0.224 -1.218 0.083 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.481 -1.232 0.814 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.597 -1.203 -2.180 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.734 -1.128 -1.391 0.00 0.00 +0.141 C BRANCH 6 7 ATOM 7 N LIG 1 -2.161 0.190 -0.882 0.00 0.00 -0.295 NA ATOM 8 H LIG 1 -1.612 0.465 -0.063 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C LIG 1 -3.592 0.312 -0.516 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 C LIG 1 -3.850 1.770 -0.037 0.00 0.00 +0.233 C ATOM 11 N LIG 1 -5.135 2.299 -0.142 0.00 0.00 -0.300 N ATOM 12 C LIG 1 -6.301 1.643 -0.734 0.00 0.00 +0.110 C ATOM 13 C LIG 1 -7.519 1.801 0.169 0.00 0.00 +0.050 C ATOM 14 C LIG 1 -7.799 3.264 0.544 0.00 0.00 +0.124 C ATOM 15 C LIG 1 -6.713 4.218 0.040 0.00 0.00 +0.050 C ATOM 16 C LIG 1 -5.324 3.669 0.330 0.00 0.00 +0.110 C ATOM 17 O LIG 1 -2.938 2.435 0.468 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 O LIG 1 -9.069 3.619 -0.017 0.00 0.00 -0.351 OA BRANCH 18 19 ATOM 19 C LIG 1 -9.695 4.706 0.657 0.00 0.00 +0.322 C BRANCH 19 20 ATOM 20 O LIG 1 -11.000 4.944 0.141 0.00 0.00 -0.357 OA ATOM 21 C LIG 1 -10.963 5.397 -1.205 0.00 0.00 +0.196 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 -4.127 -0.688 0.545 0.00 0.00 +0.063 C BRANCH 22 23 ATOM 23 C LIG 1 -3.207 -1.067 1.691 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -2.906 -2.419 1.925 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -2.072 -2.793 2.980 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.533 -1.822 3.819 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.838 -0.479 3.612 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.680 -0.105 2.562 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 29 ATOM 29 C LIG 1 -2.161 -1.318 -2.858 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -1.978 -2.769 -3.328 0.00 0.00 +0.002 C BRANCH 30 32 ATOM 31 C LIG 1 -3.763 -2.729 -5.154 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -2.302 -2.973 -4.809 0.00 0.00 -0.003 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 6 29 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 33 ATOM 33 C LIG 1 2.213 -2.700 0.039 0.00 0.00 +0.028 C BRANCH 33 34 ATOM 34 C LIG 1 1.448 -3.938 0.568 0.00 0.00 -0.009 C ATOM 35 C LIG 1 1.944 -5.231 -0.118 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.938 -6.005 0.739 0.00 0.00 +0.000 C ATOM 37 C LIG 1 2.327 -6.428 2.075 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.280 -5.446 2.602 0.00 0.00 +0.000 C ATOM 39 C LIG 1 1.539 -4.030 2.105 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 1 33 BRANCH 1 40 ATOM 40 C LIG 1 2.468 -0.103 0.070 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 O LIG 1 1.645 1.074 0.239 0.00 0.00 -0.390 OA ATOM 42 H LIG 1 0.873 0.941 -0.342 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 3.716 0.203 0.921 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 4.964 -0.681 0.747 0.00 0.00 +0.080 C BRANCH 44 45 ATOM 45 C LIG 1 6.075 -0.238 1.707 0.00 0.00 +0.216 C ATOM 46 N LIG 1 6.438 1.082 1.660 0.00 0.00 -0.314 N ATOM 47 H LIG 1 6.083 1.687 0.927 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 6.620 -1.042 2.463 0.00 0.00 -0.276 OA BRANCH 46 49 ATOM 49 C LIG 1 7.548 1.590 2.446 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 C LIG 1 7.682 3.112 2.323 0.00 0.00 +0.123 C BRANCH 50 51 ATOM 51 N LIG 1 7.810 3.489 0.919 0.00 0.00 -0.309 N ATOM 52 H LIG 1 8.447 2.913 0.379 0.00 0.00 +0.149 HD BRANCH 51 53 ATOM 53 C LIG 1 7.834 4.792 0.584 0.00 0.00 +0.257 A ATOM 54 N LIG 1 8.407 5.103 -0.614 0.00 0.00 -0.161 NA ATOM 55 C LIG 1 8.288 6.404 -0.649 0.00 0.00 +0.313 A ATOM 56 O LIG 1 7.675 6.924 0.451 0.00 0.00 -0.316 OA ATOM 57 N LIG 1 7.374 5.839 1.277 0.00 0.00 -0.038 NA BRANCH 55 58 ATOM 58 N LIG 1 8.668 7.252 -1.612 0.00 0.00 -0.311 N ATOM 59 H LIG 1 8.184 8.142 -1.646 0.00 0.00 +0.147 HD ATOM 60 H LIG 1 8.807 6.833 -2.524 0.00 0.00 +0.147 HD ENDBRANCH 55 58 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 61 ATOM 61 C LIG 1 5.451 -0.852 -0.716 0.00 0.00 -0.005 C ATOM 62 C LIG 1 6.650 -1.805 -0.803 0.00 0.00 +0.008 C ATOM 63 C LIG 1 5.773 0.450 -1.453 0.00 0.00 +0.008 C ENDBRANCH 44 61 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 26