REMARK Name = BDB044238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.420 -0.450 1.386 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.858 0.552 1.215 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.676 0.902 2.147 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.940 -0.314 0.673 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.128 -0.872 -0.411 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.252 0.669 0.776 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.436 0.969 -0.730 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.631 2.181 -1.255 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.984 3.476 -0.496 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.707 4.719 -1.332 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.558 4.744 -2.602 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.893 3.350 -3.135 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.813 2.335 -2.782 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.178 -0.474 1.308 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.518 0.050 1.360 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.633 0.453 2.239 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.195 -1.811 0.519 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -2.928 -2.468 0.576 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.379 -2.059 -0.129 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.245 -2.784 1.097 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.543 -4.143 -1.046 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.249 -4.188 0.454 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.280 -5.075 1.157 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 1.319 0.509 0.738 0.00 0.00 -0.301 N ATOM 25 H LIG 1 0.943 1.015 -0.055 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.690 0.327 0.793 0.00 0.00 +0.255 C ATOM 27 O LIG 1 3.203 -0.470 1.576 0.00 0.00 -0.272 OA BRANCH 26 28 ATOM 28 C LIG 1 3.501 1.234 -0.151 0.00 0.00 +0.267 C BRANCH 28 29 ATOM 29 O LIG 1 4.901 1.010 0.086 0.00 0.00 -0.437 OA BRANCH 29 30 ATOM 30 C LIG 1 5.731 2.034 -0.225 0.00 0.00 +0.404 C ATOM 31 N LIG 1 7.045 1.737 0.051 0.00 0.00 -0.263 N ATOM 32 C LIG 1 8.088 2.734 -0.167 0.00 0.00 +0.139 C ATOM 33 C LIG 1 9.223 2.560 0.845 0.00 0.00 +0.179 C ATOM 34 O LIG 1 9.832 1.261 0.808 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.961 0.212 0.362 0.00 0.00 +0.179 C ATOM 36 C LIG 1 7.479 0.473 0.648 0.00 0.00 +0.139 C ATOM 37 O LIG 1 5.350 3.097 -0.700 0.00 0.00 -0.226 OA ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.150 1.019 -1.636 0.00 0.00 +0.089 C BRANCH 38 39 ATOM 39 C LIG 1 3.159 -0.424 -2.091 0.00 0.00 -0.043 A ATOM 40 C LIG 1 1.956 -1.099 -2.343 0.00 0.00 +0.004 A ATOM 41 C LIG 1 1.964 -2.436 -2.744 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.172 -3.111 -2.904 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.373 -2.448 -2.664 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.368 -1.112 -2.261 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.401 -0.323 2.919 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.690 -1.075 3.612 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -1.151 -2.320 3.245 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -0.843 -2.891 2.468 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -2.186 -2.637 4.080 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -2.394 -1.696 4.971 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -1.454 -0.737 4.710 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18