REMARK Name = BDB043671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.508 0.728 -1.203 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.273 -0.536 -0.071 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.344 0.282 0.520 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.134 -0.637 -0.858 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.287 -1.712 -1.280 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.040 -1.730 0.319 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -1.337 -2.454 1.495 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.173 -3.983 1.309 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.529 -4.709 1.262 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.411 -6.171 1.677 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.931 -6.306 3.122 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.023 -5.159 3.567 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.244 -4.570 2.397 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.534 -1.328 0.519 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -4.383 -2.463 0.366 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -5.231 -2.143 -0.001 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.859 -0.625 1.854 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 -5.350 -0.239 2.008 0.00 0.00 +0.080 C BRANCH 18 21 ATOM 19 N LIG 1 -5.308 1.841 0.696 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -4.715 2.209 1.426 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -5.789 0.556 0.779 0.00 0.00 +0.216 C ATOM 22 O LIG 1 -6.460 0.028 -0.104 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 -5.615 2.702 -0.430 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 C LIG 1 -4.621 2.502 -1.573 0.00 0.00 +0.022 C BRANCH 24 26 ATOM 25 C LIG 1 -3.702 3.337 -3.761 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -4.820 3.499 -2.729 0.00 0.00 -0.016 C ATOM 27 C LIG 1 -6.178 3.333 -3.413 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 21 BRANCH 18 28 ATOM 28 C LIG 1 -5.669 0.497 3.339 0.00 0.00 -0.005 C ATOM 29 C LIG 1 -7.169 0.807 3.450 0.00 0.00 +0.008 C ATOM 30 C LIG 1 -5.246 -0.314 4.570 0.00 0.00 +0.008 C ENDBRANCH 18 28 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 31 ATOM 31 N LIG 1 1.939 0.562 -1.541 0.00 0.00 -0.291 N ATOM 32 C LIG 1 2.842 0.567 -0.481 0.00 0.00 +0.237 C ATOM 33 O LIG 1 2.456 0.717 0.687 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 2.288 0.256 -2.925 0.00 0.00 +0.133 C BRANCH 32 35 ATOM 35 C LIG 1 4.342 0.321 -0.760 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 N LIG 1 5.099 1.001 0.297 0.00 0.00 -0.304 N ATOM 37 H LIG 1 4.911 0.682 1.239 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 5.445 2.333 0.153 0.00 0.00 +0.215 C ATOM 39 O LIG 1 5.210 2.967 -0.869 0.00 0.00 -0.276 OA BRANCH 38 40 ATOM 40 C LIG 1 6.040 2.931 1.421 0.00 0.00 +0.117 C BRANCH 40 41 ATOM 41 C LIG 1 7.152 3.987 1.242 0.00 0.00 +0.019 C ATOM 42 C LIG 1 6.708 5.196 0.405 0.00 0.00 +0.027 C ATOM 43 C LIG 1 7.562 4.492 2.641 0.00 0.00 +0.027 C BRANCH 41 44 ATOM 44 N LIG 1 8.343 3.390 0.623 0.00 0.00 -0.325 NA ATOM 45 H LIG 1 9.068 4.096 0.498 0.00 0.00 +0.119 HD ATOM 46 H LIG 1 8.740 2.664 1.218 0.00 0.00 +0.119 HD ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 4.590 -1.197 -0.740 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 6.027 -1.589 -0.999 0.00 0.00 -0.045 A ATOM 49 C LIG 1 6.636 -1.314 -2.231 0.00 0.00 +0.004 A ATOM 50 C LIG 1 7.964 -1.680 -2.463 0.00 0.00 +0.000 A ATOM 51 C LIG 1 8.693 -2.329 -1.469 0.00 0.00 +0.000 A ATOM 52 C LIG 1 8.097 -2.614 -0.243 0.00 0.00 +0.000 A ATOM 53 C LIG 1 6.770 -2.248 -0.009 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 32 35 ENDBRANCH 1 31 BRANCH 1 54 ATOM 54 C LIG 1 -0.356 1.538 -2.189 0.00 0.00 +0.089 C BRANCH 54 55 ATOM 55 C LIG 1 -0.806 0.833 -3.426 0.00 0.00 +0.061 A ATOM 56 N LIG 1 -0.259 1.151 -4.649 0.00 0.00 -0.241 NA ATOM 57 C LIG 1 -0.860 0.372 -5.519 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -1.791 -0.425 -4.918 0.00 0.00 -0.351 N ATOM 59 H LIG 1 -2.374 -1.111 -5.377 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 -1.784 -0.128 -3.583 0.00 0.00 +0.107 A ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 23