REMARK Name = BDB010243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.245 -0.448 0.568 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.956 -0.318 1.071 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.661 -0.730 2.357 0.00 0.00 +0.185 A ATOM 4 N LIG 1 0.670 -0.604 2.627 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.222 -0.173 1.508 0.00 0.00 +0.207 A ATOM 6 N LIG 1 -1.567 -1.211 3.219 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.798 -1.254 2.690 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.228 0.236 0.632 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -3.166 -0.908 1.433 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.609 -0.093 1.321 0.00 0.00 -0.244 N ATOM 11 C LIG 1 3.106 -0.296 0.024 0.00 0.00 +0.225 C ATOM 12 O LIG 1 2.380 -0.510 -0.953 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 3.442 -0.214 2.522 0.00 0.00 +0.141 C BRANCH 11 14 ATOM 14 C LIG 1 4.633 -0.266 -0.167 0.00 0.00 +0.076 C ATOM 15 C LIG 1 5.278 -1.589 0.294 0.00 0.00 +0.013 C ATOM 16 C LIG 1 5.799 -2.436 -0.864 0.00 0.00 +0.001 C ATOM 17 C LIG 1 6.810 -1.680 -1.723 0.00 0.00 +0.000 C ATOM 18 C LIG 1 6.473 -0.199 -1.897 0.00 0.00 +0.001 C ATOM 19 C LIG 1 5.001 0.085 -1.623 0.00 0.00 +0.013 C ENDBRANCH 11 14 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.559 -0.152 -0.744 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -1.778 -0.309 -1.370 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -5.047 0.102 -0.574 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -3.855 -0.436 -1.363 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.084 -1.891 -1.785 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -2.998 -2.585 -2.658 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -3.479 -3.920 -2.049 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -3.938 -3.105 -0.821 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -3.881 -1.766 3.603 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -3.759 -2.100 4.771 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -5.096 -1.846 3.010 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -5.679 -2.188 3.718 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 0.341 1.305 -0.356 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 -0.417 2.551 0.054 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.486 3.023 -0.718 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -2.182 4.175 -0.343 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.813 4.890 0.805 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.743 4.420 1.579 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.049 3.266 1.205 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.578 6.122 1.223 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.798 7.044 1.855 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.593 5.837 2.084 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.149 6.779 0.174 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10