REMARK Name = BDB035829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.207 -1.137 -1.110 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.400 -0.366 -0.113 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.066 0.414 0.696 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.840 -0.643 -0.173 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.852 -0.122 0.613 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.163 -0.545 0.359 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.408 -1.471 -0.685 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.365 -1.992 -1.475 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.074 -1.556 -1.194 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.780 -1.913 -1.850 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.937 -0.482 -0.967 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.547 -0.459 -0.686 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.595 -1.190 -1.417 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.062 -1.983 -2.472 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.419 -2.034 -2.785 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.337 -1.292 -2.045 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 -6.274 2.124 -0.097 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -4.742 1.933 -0.120 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -4.970 0.381 -0.090 0.00 0.00 +0.060 C ATOM 20 C LIG 1 -6.389 0.695 -0.674 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 -5.072 -0.199 1.391 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -5.331 -1.486 1.777 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.568 -2.634 0.947 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -5.342 -1.476 3.138 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -5.122 -0.258 3.571 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -4.952 0.548 2.471 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 28 ATOM 27 C LIG 1 -6.647 4.491 -0.452 0.00 0.00 +0.194 C ATOM 28 O LIG 1 -6.805 3.166 -0.943 0.00 0.00 -0.380 OA ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 3.627 -2.971 -2.587 0.00 0.00 +0.418 C ATOM 30 F LIG 1 2.912 -4.121 -2.437 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.270 -2.474 -3.804 0.00 0.00 -0.166 F ATOM 32 F LIG 1 4.928 -3.349 -2.699 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.316 -0.001 1.173 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 6.133 0.897 0.359 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 5.536 1.640 -0.003 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 7.243 1.371 1.090 0.00 0.00 +0.020 C ATOM 37 C LIG 1 8.285 2.322 0.486 0.00 0.00 +0.025 C ATOM 38 C LIG 1 8.772 2.077 1.972 0.00 0.00 -0.006 C ATOM 39 C LIG 1 8.391 0.562 1.683 0.00 0.00 +0.025 C ATOM 40 C LIG 1 7.236 2.246 2.339 0.00 0.00 +0.025 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8