REMARK Name = BDB030499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 -1.262 -1.589 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.908 -0.657 -0.664 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.387 -0.079 0.433 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.279 -0.656 -0.918 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.754 -1.206 -2.057 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -1.860 -1.754 -2.895 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.535 -1.811 -2.720 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.333 -1.216 -1.362 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.509 -1.462 -0.381 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.131 -2.079 -2.225 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 5.206 -0.490 0.237 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.343 -1.940 -0.040 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.003 -2.540 -0.501 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.627 -1.967 -1.884 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.181 -0.540 -2.082 0.00 0.00 +0.023 C ATOM 16 C LIG 1 4.377 0.216 -0.767 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 3.006 -2.262 0.494 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 3.351 -1.501 1.005 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.565 0.111 0.343 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 5.592 1.614 2.012 0.00 0.00 -0.328 N ATOM 21 H LIG 1 5.452 2.540 2.393 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 4.813 0.966 2.005 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 6.522 1.484 1.019 0.00 0.00 +0.225 C ATOM 24 O LIG 1 7.294 2.397 0.746 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.200 -0.079 -0.012 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -2.907 -0.020 1.434 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -3.826 -0.594 2.483 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -2.510 -1.249 2.214 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -4.584 0.036 -0.477 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 -5.265 1.253 0.080 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.758 2.525 -0.080 0.00 0.00 +0.119 A ATOM 32 N LIG 1 -5.359 3.639 0.385 0.00 0.00 -0.232 NA ATOM 33 C LIG 1 -6.531 3.478 1.049 0.00 0.00 +0.234 A ATOM 34 N LIG 1 -7.115 2.267 1.236 0.00 0.00 -0.232 NA ATOM 35 C LIG 1 -6.468 1.190 0.748 0.00 0.00 +0.119 A BRANCH 33 36 ATOM 36 C LIG 1 -7.255 4.728 1.569 0.00 0.00 +0.452 C ATOM 37 F LIG 1 -6.408 5.735 1.946 0.00 0.00 -0.163 F ATOM 38 F LIG 1 -8.092 5.284 0.641 0.00 0.00 -0.163 F ATOM 39 F LIG 1 -8.036 4.492 2.668 0.00 0.00 -0.163 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11