REMARK Name = BDB044234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.434 -0.675 -0.730 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.027 -0.703 -0.854 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.891 -1.582 -1.343 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.913 0.048 -0.550 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.000 1.225 -0.194 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.358 -0.109 -0.871 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 4.452 -1.194 -0.733 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.574 -1.823 0.678 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.318 -2.617 1.091 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.630 -3.670 2.147 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.616 -4.716 1.626 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.577 -4.167 0.570 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.855 -2.683 0.779 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.610 0.761 -2.153 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 2.449 0.774 -3.020 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 1.963 1.590 -2.764 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.978 2.241 -1.865 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 2.825 2.948 -1.392 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 2.367 2.425 -0.699 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 5.166 2.435 -0.916 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 6.077 4.548 -2.032 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.596 3.906 -0.729 0.00 0.00 -0.015 C ATOM 23 C LIG 1 6.709 3.987 0.321 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 -1.406 0.026 0.106 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.270 1.027 0.225 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.604 -0.549 0.452 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -2.887 -1.714 0.174 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.539 0.347 1.281 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -4.909 0.005 0.903 0.00 0.00 -0.288 N ATOM 30 H LIG 1 -5.108 -0.985 0.953 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 -5.449 0.586 -0.216 0.00 0.00 +0.303 C ATOM 32 N LIG 1 -6.719 0.154 -0.528 0.00 0.00 -0.281 N ATOM 33 C LIG 1 -7.359 0.658 -1.742 0.00 0.00 +0.137 C ATOM 34 C LIG 1 -8.461 -0.291 -2.215 0.00 0.00 +0.179 C ATOM 35 O LIG 1 -9.484 -0.530 -1.235 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -9.056 -0.328 0.118 0.00 0.00 +0.179 C ATOM 37 C LIG 1 -7.577 -0.654 0.345 0.00 0.00 +0.137 C ATOM 38 O LIG 1 -4.841 1.419 -0.882 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -3.260 0.081 2.766 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 -3.981 1.040 3.683 0.00 0.00 -0.045 A ATOM 41 C LIG 1 -3.451 2.313 3.936 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -4.124 3.204 4.773 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.332 2.834 5.361 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.869 1.572 5.114 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.198 0.678 4.279 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.852 -0.670 -2.213 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -0.130 -1.693 -3.025 0.00 0.00 +0.038 A ATOM 48 N LIG 1 0.943 -1.401 -3.833 0.00 0.00 -0.348 N ATOM 49 H LIG 1 1.401 -0.498 -3.929 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 1.374 -2.573 -4.383 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.637 -3.587 -3.993 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.317 -3.050 -3.169 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17