REMARK Name = BDB055242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.529 -2.408 -1.686 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.222 -2.732 -2.352 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.767 -1.237 -1.009 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.016 -0.770 -0.180 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.089 -0.527 -1.368 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.261 0.559 -0.396 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.530 0.620 0.306 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.501 1.110 -0.169 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.457 0.841 -0.900 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.608 2.193 0.935 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -5.022 2.289 1.321 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -5.616 2.763 0.652 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -5.631 1.321 2.087 0.00 0.00 +0.211 C ATOM 14 O LIG 1 -5.039 0.389 2.623 0.00 0.00 -0.276 OA ATOM 15 C LIG 1 -7.119 1.500 2.236 0.00 0.00 +0.109 C ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 -2.623 2.052 2.110 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -2.775 3.125 3.166 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.287 2.802 4.431 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -3.429 3.787 5.410 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.060 5.102 5.136 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -2.549 5.434 3.882 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.410 4.452 2.900 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.045 0.012 -2.813 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 C LIG 1 -2.450 -1.007 -3.827 0.00 0.00 +0.038 A ATOM 25 N LIG 1 -1.562 -1.670 -4.640 0.00 0.00 -0.348 N ATOM 26 H LIG 1 -0.548 -1.616 -4.608 0.00 0.00 +0.166 HD ATOM 27 C LIG 1 -2.279 -2.560 -5.391 0.00 0.00 +0.196 A ATOM 28 N LIG 1 -3.563 -2.487 -5.130 0.00 0.00 -0.244 NA ATOM 29 C LIG 1 -3.685 -1.515 -4.172 0.00 0.00 +0.133 A ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 0.745 -3.124 -1.664 0.00 0.00 +0.102 C BRANCH 30 31 ATOM 31 C LIG 1 1.728 -2.584 -2.751 0.00 0.00 +0.135 C BRANCH 31 32 ATOM 32 O LIG 1 1.072 -2.558 -4.038 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 1.788 -2.514 -4.700 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 2.289 -1.177 -2.502 0.00 0.00 +0.046 C BRANCH 34 35 ATOM 35 C LIG 1 3.119 -1.000 -1.213 0.00 0.00 +0.080 C BRANCH 35 38 ATOM 36 N LIG 1 3.206 1.028 0.144 0.00 0.00 -0.304 N ATOM 37 H LIG 1 3.118 0.385 0.923 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 3.476 0.484 -1.089 0.00 0.00 +0.217 C ATOM 39 O LIG 1 3.948 1.133 -2.018 0.00 0.00 -0.275 OA BRANCH 36 40 ATOM 40 C LIG 1 3.628 2.381 0.484 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 C LIG 1 4.975 2.308 1.229 0.00 0.00 +0.231 C ATOM 42 O LIG 1 5.347 1.330 1.872 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 5.731 3.447 1.204 0.00 0.00 -0.328 N ATOM 44 H LIG 1 6.654 3.361 1.613 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 5.632 4.108 0.445 0.00 0.00 +0.145 HD ENDBRANCH 40 41 BRANCH 40 46 ATOM 46 C LIG 1 2.568 3.143 1.319 0.00 0.00 +0.015 C ATOM 47 C LIG 1 1.329 3.430 0.458 0.00 0.00 +0.010 C BRANCH 46 49 ATOM 48 C LIG 1 1.348 3.250 3.570 0.00 0.00 +0.004 C ATOM 49 C LIG 1 2.189 2.406 2.622 0.00 0.00 +0.002 C ENDBRANCH 46 49 ENDBRANCH 40 46 ENDBRANCH 36 40 ENDBRANCH 35 38 BRANCH 35 50 ATOM 50 C LIG 1 4.363 -1.921 -1.115 0.00 0.00 -0.005 C ATOM 51 C LIG 1 5.347 -1.776 -2.281 0.00 0.00 +0.008 C ATOM 52 C LIG 1 5.108 -1.741 0.212 0.00 0.00 +0.008 C ENDBRANCH 35 50 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 53 ATOM 53 C LIG 1 0.490 -4.630 -1.897 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 -0.398 -5.309 -0.832 0.00 0.00 -0.015 C ATOM 55 C LIG 1 0.224 -5.263 0.564 0.00 0.00 +0.007 C ATOM 56 C LIG 1 -0.655 -6.765 -1.231 0.00 0.00 +0.007 C ENDBRANCH 53 54 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 21