REMARK Name = BDB034111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.260 -1.257 4.319 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.004 -0.993 3.148 0.00 0.00 +0.247 C ATOM 3 N LIG 1 0.242 -1.185 2.548 0.00 0.00 -0.297 N ATOM 4 C LIG 1 0.591 -0.648 1.226 0.00 0.00 +0.111 C ATOM 5 C LIG 1 2.023 -0.981 0.819 0.00 0.00 +0.063 C ATOM 6 C LIG 1 3.030 -0.489 1.869 0.00 0.00 +0.176 C ATOM 7 C LIG 1 2.514 -0.684 3.310 0.00 0.00 +0.063 C ATOM 8 C LIG 1 1.351 -1.666 3.371 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.085 -0.411 2.331 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -2.705 -1.176 1.342 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -3.723 -0.619 0.546 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -4.119 0.723 0.780 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -3.503 1.467 1.798 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -2.491 0.900 2.576 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -4.329 -1.449 -0.513 0.00 0.00 -0.012 A ATOM 16 C LIG 1 -5.076 -2.596 -0.176 0.00 0.00 +0.036 A ATOM 17 C LIG 1 -5.609 -3.362 -1.220 0.00 0.00 +0.066 A ATOM 18 C LIG 1 -5.430 -3.043 -2.561 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -6.119 -4.059 -3.260 0.00 0.00 +0.142 A ATOM 20 N LIG 1 -6.692 -4.952 -2.447 0.00 0.00 -0.181 NA ATOM 21 C LIG 1 -4.686 -1.899 -2.900 0.00 0.00 +0.012 A ATOM 22 N LIG 1 -6.373 -4.502 -1.218 0.00 0.00 -0.277 N ATOM 23 H LIG 1 -6.718 -5.013 -0.415 0.00 0.00 +0.189 HD ATOM 24 C LIG 1 -4.145 -1.118 -1.868 0.00 0.00 +0.009 A ENDBRANCH 11 15 BRANCH 12 25 ATOM 25 O LIG 1 -5.119 1.199 -0.029 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.567 2.541 0.120 0.00 0.00 +0.188 C ATOM 27 C LIG 1 -6.564 2.733 1.274 0.00 0.00 +0.125 C ATOM 28 N LIG 1 -7.759 3.379 0.712 0.00 0.00 -0.312 NA ATOM 29 H LIG 1 -8.125 4.094 1.338 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -7.359 3.942 -0.576 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -6.387 2.914 -1.112 0.00 0.00 +0.061 C ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 2 9 BRANCH 6 32 ATOM 32 O LIG 1 3.267 0.919 1.712 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 4.170 1.368 0.788 0.00 0.00 +0.125 A ATOM 34 C LIG 1 4.932 0.583 -0.091 0.00 0.00 +0.069 A ATOM 35 C LIG 1 5.847 1.151 -1.002 0.00 0.00 +0.036 A ATOM 36 C LIG 1 5.928 2.553 -1.023 0.00 0.00 +0.061 A ATOM 37 C LIG 1 5.169 3.332 -0.157 0.00 0.00 +0.129 A ATOM 38 F LIG 1 5.263 4.669 -0.215 0.00 0.00 -0.205 F ATOM 39 C LIG 1 4.301 2.751 0.753 0.00 0.00 +0.084 A BRANCH 35 40 ATOM 40 N LIG 1 6.613 0.399 -1.896 0.00 0.00 -0.327 N ATOM 41 C LIG 1 8.070 0.685 -1.951 0.00 0.00 +0.120 C ATOM 42 C LIG 1 8.849 -0.246 -0.988 0.00 0.00 +0.100 C ATOM 43 N LIG 1 8.595 -1.683 -1.219 0.00 0.00 -0.313 NA ATOM 44 H LIG 1 9.053 -2.229 -0.488 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 7.141 -1.940 -1.177 0.00 0.00 +0.100 C ATOM 46 C LIG 1 6.334 -1.033 -2.137 0.00 0.00 +0.120 C ENDBRANCH 35 40 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 7