REMARK Name = BDB043895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.894 -0.918 0.731 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.519 -0.725 1.120 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.785 -1.022 2.051 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.393 0.129 0.490 0.00 0.00 +0.214 C ATOM 5 O LIG 1 -1.114 0.749 -0.529 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.739 0.212 1.176 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -3.706 1.101 0.406 0.00 0.00 +0.085 C BRANCH 7 8 ATOM 8 C LIG 1 -5.050 1.201 1.097 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -5.256 0.706 2.209 0.00 0.00 -0.295 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.132 1.998 0.360 0.00 0.00 +0.147 C BRANCH 10 11 ATOM 11 N LIG 1 -7.392 1.290 0.539 0.00 0.00 -0.271 N ATOM 12 H LIG 1 -7.786 1.228 1.469 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.714 0.234 -0.260 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.096 -0.090 -1.260 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.783 -0.402 0.268 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.313 -1.599 -0.357 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.282 -2.732 -0.344 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.830 -1.309 -1.771 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.503 -2.007 0.524 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.169 3.416 0.944 0.00 0.00 +0.065 C BRANCH 20 21 ATOM 21 C LIG 1 -6.960 4.377 0.089 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.343 5.050 -0.975 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.076 5.927 -1.776 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.430 6.138 -1.524 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.054 5.469 -0.473 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.324 4.591 0.330 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 1.639 -1.636 1.886 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 1.345 -3.138 2.121 0.00 0.00 -0.015 C ATOM 29 C LIG 1 2.350 -3.693 3.139 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -0.073 -3.427 2.612 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 1 27 BRANCH 1 31 ATOM 31 C LIG 1 1.048 -1.619 -0.661 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 0.622 -0.796 -1.757 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 -0.008 -0.128 -1.411 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 2.441 -2.131 -1.042 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 4.708 -1.549 -1.612 0.00 0.00 -0.304 N ATOM 36 H LIG 1 4.756 -2.549 -1.762 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 3.559 -1.105 -0.978 0.00 0.00 +0.216 C ATOM 38 O LIG 1 3.483 -0.037 -0.383 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 6.004 -0.891 -1.439 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C LIG 1 6.566 -1.267 -0.038 0.00 0.00 +0.234 C ATOM 41 N LIG 1 7.795 -0.727 0.266 0.00 0.00 -0.310 N ATOM 42 H LIG 1 8.181 0.010 -0.307 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 6.005 -2.071 0.707 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C LIG 1 8.407 -0.937 1.558 0.00 0.00 +0.139 C BRANCH 44 45 ATOM 45 C LIG 1 9.880 -0.633 1.491 0.00 0.00 -0.030 A ATOM 46 C LIG 1 10.780 -1.605 1.032 0.00 0.00 +0.005 A ATOM 47 C LIG 1 12.144 -1.321 0.936 0.00 0.00 +0.000 A ATOM 48 C LIG 1 12.618 -0.058 1.286 0.00 0.00 +0.000 A ATOM 49 C LIG 1 11.732 0.919 1.736 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.368 0.636 1.836 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 51 ATOM 51 C LIG 1 6.014 0.621 -1.731 0.00 0.00 +0.034 C BRANCH 51 53 ATOM 52 C LIG 1 5.372 2.562 -3.196 0.00 0.00 +0.007 C ATOM 53 C LIG 1 5.373 1.035 -3.073 0.00 0.00 -0.015 C ATOM 54 C LIG 1 6.095 0.421 -4.273 0.00 0.00 +0.007 C ENDBRANCH 51 53 ENDBRANCH 39 51 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 22