REMARK Name = BDB006947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.071 -0.985 0.331 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.267 -1.547 0.772 0.00 0.00 -0.269 N ATOM 3 C LIG 1 2.266 -0.874 1.501 0.00 0.00 +0.043 A ATOM 4 C LIG 1 3.301 -1.744 1.820 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.381 -1.259 2.521 0.00 0.00 +0.117 A ATOM 6 N LIG 1 4.478 0.033 2.902 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 3.455 0.873 2.575 0.00 0.00 +0.047 A ATOM 8 C LIG 1 3.031 -3.142 1.337 0.00 0.00 +0.009 C ATOM 9 C LIG 1 4.155 -3.671 0.441 0.00 0.00 +0.017 C ATOM 10 C LIG 1 2.796 -4.088 2.520 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.325 0.454 1.874 0.00 0.00 +0.047 A ATOM 12 C LIG 1 1.724 -2.928 0.528 0.00 0.00 +0.124 C ATOM 13 O LIG 1 -0.310 0.134 0.674 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.761 -1.895 -0.604 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -3.275 -4.288 -3.041 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -3.491 -3.041 -2.183 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -3.604 -3.441 -0.771 0.00 0.00 -0.310 NA ATOM 18 H LIG 1 -2.749 -3.912 -0.487 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.814 -2.236 0.064 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -3.037 -0.941 -0.352 0.00 0.00 +0.158 C ATOM 21 N LIG 1 -1.890 -1.206 -1.277 0.00 0.00 -0.280 NA ATOM 22 C LIG 1 -2.369 -1.987 -2.447 0.00 0.00 +0.104 C BRANCH 20 23 ATOM 23 C LIG 1 -4.019 0.085 -1.016 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -3.679 1.438 -1.018 0.00 0.00 -0.300 N ATOM 25 C LIG 1 -4.576 2.400 -1.651 0.00 0.00 +0.108 C ATOM 26 C LIG 1 -4.778 3.637 -0.781 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -3.475 4.208 -0.213 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -2.244 3.461 -0.709 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -2.404 1.953 -0.524 0.00 0.00 +0.108 C ATOM 30 O LIG 1 -5.073 -0.295 -1.535 0.00 0.00 -0.274 OA ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 3.594 2.321 2.990 0.00 0.00 +0.090 C BRANCH 31 32 ATOM 32 C LIG 1 3.865 3.262 1.838 0.00 0.00 -0.042 A ATOM 33 C LIG 1 2.895 4.183 1.418 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.152 5.042 0.347 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.379 4.989 -0.314 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.351 4.078 0.095 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.096 3.219 1.166 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 5