REMARK Name = BDB046522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.159 -0.172 -0.272 0.00 0.00 -0.265 N ATOM 2 C LIG 1 2.133 -1.210 0.703 0.00 0.00 +0.078 A ATOM 3 C LIG 1 0.894 -1.677 1.168 0.00 0.00 +0.143 A ATOM 4 C LIG 1 0.815 -2.744 2.066 0.00 0.00 +0.047 A ATOM 5 C LIG 1 1.979 -3.338 2.545 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.218 -2.872 2.113 0.00 0.00 +0.002 A ATOM 7 O LIG 1 -0.303 -1.172 0.738 0.00 0.00 -0.478 OA ATOM 8 C LIG 1 -0.198 0.190 0.341 0.00 0.00 +0.262 C ATOM 9 C LIG 1 3.296 -1.819 1.193 0.00 0.00 +0.027 A ATOM 10 C LIG 1 0.985 0.510 -0.587 0.00 0.00 +0.261 C ATOM 11 O LIG 1 0.921 1.369 -1.468 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 3.387 0.188 -0.974 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 4.175 1.268 -0.231 0.00 0.00 +0.020 C BRANCH 13 14 ATOM 14 C LIG 1 5.391 1.801 -1.000 0.00 0.00 +0.011 C BRANCH 14 15 ATOM 15 C LIG 1 6.341 0.757 -1.587 0.00 0.00 +0.095 C BRANCH 15 19 ATOM 16 N LIG 1 7.907 -1.015 -1.096 0.00 0.00 -0.329 N ATOM 17 H LIG 1 8.440 -1.575 -0.442 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 8.264 -0.917 -2.036 0.00 0.00 +0.145 HD ATOM 19 C LIG 1 7.016 -0.130 -0.562 0.00 0.00 +0.210 C ATOM 20 O LIG 1 6.795 -0.113 0.641 0.00 0.00 -0.276 OA ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 C LIG 1 -1.520 0.606 -0.309 0.00 0.00 +0.095 C BRANCH 21 22 ATOM 22 C LIG 1 -2.715 0.377 0.613 0.00 0.00 +0.233 C BRANCH 22 23 ATOM 23 O LIG 1 -3.874 0.890 -0.045 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -5.087 0.677 0.556 0.00 0.00 +0.124 A ATOM 25 C LIG 1 -6.214 1.020 -0.214 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -7.499 0.833 0.321 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -7.662 0.323 1.607 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.545 -0.006 2.369 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -5.261 0.170 1.847 0.00 0.00 +0.046 A BRANCH 25 30 ATOM 30 C LIG 1 -6.057 1.567 -1.615 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -5.614 0.534 -2.622 0.00 0.00 +0.309 C ATOM 32 O LIG 1 -5.692 -0.681 -2.546 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.132 1.104 -3.750 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -4.880 0.334 -4.301 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 12