REMARK Name = BDB044192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.662 3.250 0.144 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.969 1.515 -0.722 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.382 2.760 -0.782 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.462 3.283 -1.645 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.679 0.697 0.153 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.942 1.188 -1.879 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -1.646 -1.243 -2.214 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -2.392 -0.197 -1.769 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -2.975 -0.433 -0.975 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -0.654 -1.149 -2.922 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -2.175 -2.386 -1.727 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -1.678 -3.979 -3.535 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -1.590 -3.677 -2.035 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -2.459 -4.691 -1.276 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -0.152 -3.780 -1.517 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.128 2.168 -1.953 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.138 2.025 -0.836 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -5.281 1.230 -1.008 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.198 1.071 0.032 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.983 1.706 1.254 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.855 2.503 1.434 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.938 2.664 0.394 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 2.016 2.573 -0.147 0.00 0.00 +0.234 C ATOM 24 N LIG 1 2.011 1.201 -0.040 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.105 0.767 0.129 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 3.023 3.230 -0.404 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.051 0.358 -0.636 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 3.928 -0.286 0.456 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 3.373 -1.516 1.213 0.00 0.00 -0.009 C ATOM 30 C LIG 1 4.497 -2.107 2.098 0.00 0.00 +0.003 C ATOM 31 C LIG 1 3.997 -2.940 3.280 0.00 0.00 +0.000 C ATOM 32 C LIG 1 2.638 -3.560 3.002 0.00 0.00 +0.000 C ATOM 33 C LIG 1 1.582 -2.488 2.744 0.00 0.00 +0.000 C ATOM 34 C LIG 1 2.127 -1.230 2.058 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 2.399 -0.630 -1.637 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 O LIG 1 1.677 0.136 -2.628 0.00 0.00 -0.388 OA ATOM 37 H LIG 1 0.923 -0.427 -2.920 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.402 -1.506 -2.394 0.00 0.00 +0.189 C BRANCH 38 39 ATOM 39 O LIG 1 4.277 -0.698 -3.179 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 3.706 -0.007 -3.574 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 41 ATOM 41 C LIG 1 0.320 3.177 1.641 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 -0.236 4.467 2.149 0.00 0.00 +0.061 A ATOM 43 N LIG 1 -1.471 4.919 1.744 0.00 0.00 -0.241 NA ATOM 44 C LIG 1 -1.655 6.056 2.375 0.00 0.00 +0.196 A ATOM 45 N LIG 1 -0.586 6.368 3.165 0.00 0.00 -0.351 N ATOM 46 H LIG 1 -0.495 7.192 3.744 0.00 0.00 +0.166 HD ATOM 47 C LIG 1 0.332 5.363 3.032 0.00 0.00 +0.107 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 17