REMARK Name = BDB022809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.025 -0.748 -0.620 0.00 0.00 +0.014 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.530 -0.894 -0.966 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -3.984 0.310 -1.823 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -5.510 0.385 -1.656 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -5.787 -0.211 -0.260 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -4.431 -0.724 0.272 0.00 0.00 +0.037 C ATOM 7 C LIG 1 -3.785 -2.250 -1.652 0.00 0.00 +0.014 C BRANCH 5 8 ATOM 8 N LIG 1 -6.411 0.730 0.661 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -7.542 0.471 1.399 0.00 0.00 +0.146 A ATOM 10 C LIG 1 -7.835 1.601 2.150 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -8.973 1.540 2.966 0.00 0.00 +0.129 A ATOM 12 N LIG 1 -9.705 0.410 2.981 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 -9.309 -0.614 2.201 0.00 0.00 +0.225 A ATOM 14 C LIG 1 -6.829 2.563 1.859 0.00 0.00 +0.032 A ATOM 15 N LIG 1 -8.241 -0.677 1.390 0.00 0.00 -0.218 NA ATOM 16 C LIG 1 -5.958 1.997 0.952 0.00 0.00 +0.089 A BRANCH 11 17 ATOM 17 N LIG 1 -9.389 2.580 3.786 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -8.647 3.175 4.126 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -10.051 2.243 4.475 0.00 0.00 +0.144 HD ENDBRANCH 11 17 ENDBRANCH 5 8 BRANCH 3 20 ATOM 20 O LIG 1 -3.625 0.176 -3.192 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -3.749 1.046 -3.615 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 O LIG 1 -6.164 -0.383 -2.674 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -5.497 -0.535 -3.375 0.00 0.00 +0.210 HD ENDBRANCH 4 22 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -1.466 -1.825 0.319 0.00 0.00 +0.036 C BRANCH 24 31 ATOM 25 C LIG 1 4.598 -1.469 -0.370 0.00 0.00 +0.128 A ATOM 26 N LIG 1 3.317 -1.748 -0.700 0.00 0.00 -0.232 NA ATOM 27 C LIG 1 2.338 -1.485 0.184 0.00 0.00 +0.073 A ATOM 28 C LIG 1 2.596 -0.923 1.446 0.00 0.00 +0.001 A ATOM 29 C LIG 1 1.542 -0.659 2.337 0.00 0.00 +0.010 A ATOM 30 C LIG 1 0.227 -0.952 1.979 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -0.047 -1.515 0.731 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.926 -0.642 1.770 0.00 0.00 +0.013 A ATOM 33 C LIG 1 1.019 -1.771 -0.148 0.00 0.00 +0.032 A ATOM 34 C LIG 1 4.939 -0.917 0.853 0.00 0.00 +0.044 A BRANCH 25 36 ATOM 35 C LIG 1 6.846 -1.687 -1.504 0.00 0.00 +0.406 C ATOM 36 N LIG 1 5.493 -1.788 -1.386 0.00 0.00 -0.236 N ATOM 37 H LIG 1 5.037 -2.162 -2.206 0.00 0.00 +0.160 HD ATOM 38 O LIG 1 7.408 -2.014 -2.545 0.00 0.00 -0.226 OA BRANCH 35 39 ATOM 39 O LIG 1 7.490 -1.210 -0.411 0.00 0.00 -0.450 OA BRANCH 39 40 ATOM 40 C LIG 1 8.914 -1.069 -0.525 0.00 0.00 +0.234 C BRANCH 40 41 ATOM 41 C LIG 1 9.281 0.281 -1.139 0.00 0.00 +0.041 C BRANCH 41 42 ATOM 42 C LIG 1 8.754 1.453 -0.305 0.00 0.00 +0.003 C BRANCH 42 44 ATOM 43 C LIG 1 8.639 3.171 -2.186 0.00 0.00 +0.004 C ATOM 44 C LIG 1 9.213 2.818 -0.823 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 25 36 ENDBRANCH 24 31 ENDBRANCH 1 24 TORSDOF 13