REMARK Name = BDB043286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.799 1.183 -0.264 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.392 0.651 -1.136 0.00 0.00 +0.249 C ATOM 3 N LIG 1 1.627 1.177 -0.774 0.00 0.00 -0.307 N ATOM 4 H LIG 1 1.696 1.479 0.196 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.254 -0.128 -2.079 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 2.876 0.578 -1.270 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.939 1.696 -1.351 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 5.248 1.470 -2.139 0.00 0.00 -0.009 C ATOM 9 C LIG 1 6.378 0.858 -1.297 0.00 0.00 +0.003 C ATOM 10 C LIG 1 7.681 0.764 -2.091 0.00 0.00 +0.000 C ATOM 11 C LIG 1 7.488 0.012 -3.405 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.370 0.624 -4.245 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.061 0.713 -3.462 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.211 -0.660 -0.388 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 4.145 -1.515 -1.050 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 3.775 -2.417 -1.025 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.718 -0.306 1.038 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 2.860 0.670 1.644 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 3.260 0.914 2.498 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 3.786 -1.570 1.919 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 4.311 -1.353 3.354 0.00 0.00 -0.015 C ATOM 22 C LIG 1 5.732 -0.785 3.375 0.00 0.00 +0.007 C ATOM 23 C LIG 1 4.273 -2.678 4.122 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 -1.845 0.208 -0.131 0.00 0.00 -0.291 N ATOM 25 H LIG 1 -2.791 0.563 -0.244 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 -1.660 -0.927 0.617 0.00 0.00 +0.235 C ATOM 27 O LIG 1 -0.566 -1.238 1.090 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.897 -1.833 0.778 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 -3.959 -1.195 1.559 0.00 0.00 -0.269 N ATOM 30 H LIG 1 -4.368 -1.727 2.315 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 -4.760 -0.199 1.101 0.00 0.00 +0.401 C ATOM 32 O LIG 1 -4.562 0.436 0.077 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.793 -0.044 1.955 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.799 0.975 1.719 0.00 0.00 +0.107 C ATOM 35 C LIG 1 -7.791 0.818 2.881 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -6.186 2.378 1.783 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -7.545 0.735 0.402 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -3.345 -2.384 -0.590 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -4.452 -3.409 -0.474 0.00 0.00 -0.045 A ATOM 40 C LIG 1 -5.773 -3.063 -0.789 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -6.800 -3.999 -0.659 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.517 -5.289 -0.215 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.206 -5.644 0.098 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -4.177 -4.710 -0.031 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 N LIG 1 -1.434 2.389 -0.833 0.00 0.00 -0.276 NA ATOM 46 C LIG 1 -1.840 2.211 -2.233 0.00 0.00 +0.107 C BRANCH 45 47 ATOM 47 C LIG 1 -0.561 3.559 -0.676 0.00 0.00 +0.113 C BRANCH 47 49 ATOM 48 C LIG 1 -1.462 5.727 0.239 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -1.327 4.851 -0.766 0.00 0.00 -0.019 C ENDBRANCH 47 49 ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 20