REMARK Name = BDB062026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.333 0.889 -1.834 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 -0.171 0.780 -0.924 0.00 0.00 +0.103 C ATOM 3 C LIG 1 1.204 0.647 -1.613 0.00 0.00 +0.123 C ATOM 4 N LIG 1 1.233 -0.456 -2.578 0.00 0.00 -0.295 N ATOM 5 C LIG 1 2.341 -1.235 -2.881 0.00 0.00 +0.249 C ATOM 6 O LIG 1 2.269 -2.289 -3.510 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.053 -0.812 -3.181 0.00 0.00 +0.123 C ATOM 8 C LIG 1 -1.023 0.380 -3.189 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.675 -0.820 -2.409 0.00 0.00 +0.072 A ATOM 10 C LIG 1 4.205 0.421 -2.747 0.00 0.00 +0.135 A ATOM 11 F LIG 1 3.506 1.295 -3.485 0.00 0.00 -0.205 F ATOM 12 C LIG 1 5.487 0.772 -2.337 0.00 0.00 +0.039 A ATOM 13 C LIG 1 6.253 -0.131 -1.596 0.00 0.00 +0.007 A ATOM 14 C LIG 1 5.739 -1.391 -1.249 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.449 -1.737 -1.683 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 6.579 -2.399 -0.496 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 7.344 -1.802 0.679 0.00 0.00 +0.074 A ATOM 18 C LIG 1 6.643 -1.522 1.959 0.00 0.00 +0.011 A ATOM 19 C LIG 1 7.397 -0.961 2.988 0.00 0.00 +0.050 A ATOM 20 C LIG 1 6.811 -0.673 4.228 0.00 0.00 +0.014 A ATOM 21 C LIG 1 5.462 -0.953 4.438 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.702 -1.515 3.413 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.823 -0.677 2.760 0.00 0.00 +0.272 A ATOM 24 O LIG 1 9.526 -0.178 3.635 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 9.315 -1.005 1.520 0.00 0.00 -0.242 N ATOM 26 H LIG 1 10.302 -0.825 1.349 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 5.287 -1.797 2.175 0.00 0.00 +0.010 A ATOM 28 N LIG 1 8.608 -1.552 0.495 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 -1.880 2.253 -1.901 0.00 0.00 +0.100 C BRANCH 29 36 ATOM 30 C LIG 1 -6.240 1.259 2.708 0.00 0.00 +0.016 C ATOM 31 C LIG 1 -6.283 0.995 1.180 0.00 0.00 -0.003 C ATOM 32 C LIG 1 -6.212 2.380 0.457 0.00 0.00 +0.056 C ATOM 33 C LIG 1 -4.764 2.826 0.356 0.00 0.00 +0.185 C ATOM 34 O LIG 1 -4.544 4.076 -0.280 0.00 0.00 -0.460 OA ATOM 35 C LIG 1 -3.268 4.025 -0.797 0.00 0.00 +0.312 C ATOM 36 C LIG 1 -2.705 2.620 -0.665 0.00 0.00 +0.122 C ATOM 37 O LIG 1 -2.688 4.989 -1.272 0.00 0.00 -0.250 OA ATOM 38 C LIG 1 -4.011 1.853 -0.522 0.00 0.00 +0.068 C ATOM 39 C LIG 1 -4.074 0.470 0.041 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -5.120 0.047 0.785 0.00 0.00 -0.040 C ATOM 41 C LIG 1 -5.265 -1.355 1.210 0.00 0.00 -0.023 C ATOM 42 C LIG 1 -6.489 -1.849 1.493 0.00 0.00 -0.021 C ATOM 43 C LIG 1 -7.774 -1.074 1.419 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -7.614 0.312 0.793 0.00 0.00 +0.015 C BRANCH 41 45 ATOM 45 C LIG 1 -4.046 -2.243 1.337 0.00 0.00 +0.191 C BRANCH 45 46 ATOM 46 O LIG 1 -3.166 -1.710 2.318 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -2.473 -2.377 2.457 0.00 0.00 +0.210 HD ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 7