REMARK Name = BDB043696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.577 -1.051 0.076 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.798 -0.812 1.035 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.745 -1.148 -0.307 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.076 -1.191 -1.494 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.764 -1.387 0.835 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 3.112 -1.628 0.289 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.237 -2.548 -0.116 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.905 -0.630 -0.251 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.553 0.546 -0.260 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.207 -1.143 -0.929 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 6.002 -0.103 -1.571 0.00 0.00 -0.269 N ATOM 12 H LIG 1 6.397 -0.271 -2.482 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 6.559 0.952 -0.915 0.00 0.00 +0.401 C ATOM 14 O LIG 1 6.307 1.310 0.221 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 7.459 1.526 -1.746 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 8.241 2.667 -1.307 0.00 0.00 +0.107 C ATOM 17 C LIG 1 9.127 2.312 -0.109 0.00 0.00 +0.055 C ATOM 18 C LIG 1 9.149 2.996 -2.503 0.00 0.00 +0.055 C ATOM 19 C LIG 1 7.343 3.876 -1.025 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 6.038 -2.147 -0.097 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 6.771 -1.634 1.120 0.00 0.00 -0.045 A ATOM 22 C LIG 1 8.158 -1.419 1.075 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.842 -0.946 2.197 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.150 -0.684 3.378 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.776 -0.901 3.438 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.089 -1.378 2.317 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 1.725 -0.489 2.084 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 1.227 0.907 1.946 0.00 0.00 +0.038 A ATOM 29 N LIG 1 1.790 1.846 1.118 0.00 0.00 -0.348 N ATOM 30 H LIG 1 2.573 1.699 0.485 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 1.111 3.016 1.294 0.00 0.00 +0.196 A ATOM 32 N LIG 1 0.157 2.890 2.189 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 0.239 1.594 2.622 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.657 -1.003 -0.908 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -1.983 0.445 -1.378 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 O LIG 1 -3.010 0.446 -2.376 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 -2.684 -0.097 -3.118 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -2.321 1.523 -0.336 0.00 0.00 +0.046 C BRANCH 38 39 ATOM 39 C LIG 1 -3.442 1.272 0.695 0.00 0.00 +0.080 C BRANCH 39 42 ATOM 40 N LIG 1 -5.219 1.383 -1.031 0.00 0.00 -0.315 N ATOM 41 H LIG 1 -4.465 1.657 -1.654 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -4.788 0.792 0.133 0.00 0.00 +0.216 C ATOM 43 O LIG 1 -5.455 -0.042 0.744 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 -6.411 0.906 -1.711 0.00 0.00 +0.107 C BRANCH 44 45 ATOM 45 C LIG 1 -7.733 1.322 -1.035 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -7.918 2.842 -1.092 0.00 0.00 +0.009 C BRANCH 45 48 ATOM 47 C LIG 1 -10.238 0.774 -1.013 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -8.901 0.585 -1.719 0.00 0.00 +0.001 C ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 49 ATOM 49 C LIG 1 -3.618 2.493 1.648 0.00 0.00 -0.005 C ATOM 50 C LIG 1 -4.174 3.754 0.986 0.00 0.00 +0.008 C ATOM 51 C LIG 1 -4.469 2.136 2.872 0.00 0.00 +0.008 C ENDBRANCH 39 49 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 52 ATOM 52 C LIG 1 -2.863 -1.844 -0.441 0.00 0.00 +0.028 C BRANCH 52 53 ATOM 53 C LIG 1 -2.573 -3.363 -0.318 0.00 0.00 -0.009 C ATOM 54 C LIG 1 -2.136 -3.981 -1.662 0.00 0.00 +0.003 C ATOM 55 C LIG 1 -2.425 -5.476 -1.721 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -3.923 -5.760 -1.612 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -4.680 -4.723 -0.781 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -3.790 -4.099 0.288 0.00 0.00 +0.003 C ENDBRANCH 52 53 ENDBRANCH 34 52 ENDBRANCH 1 34 TORSDOF 22