REMARK Name = BDB051021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.411 0.668 0.790 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.678 0.538 0.078 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.663 -0.041 -0.757 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.877 0.835 0.681 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.940 1.336 1.803 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.120 0.555 -0.180 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 -5.272 0.538 0.709 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -5.296 1.179 1.492 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -6.176 -0.475 0.728 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -6.170 -1.432 -0.028 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -7.061 -0.246 1.723 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -8.163 -1.162 1.952 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -7.660 -2.554 2.352 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -8.930 -0.558 3.139 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -9.101 -1.217 0.740 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -4.239 1.645 -1.257 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -5.373 1.416 -2.228 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -5.247 0.476 -3.260 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.303 0.253 -4.145 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.493 0.966 -4.008 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.629 1.901 -2.984 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.575 2.125 -2.097 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 1.929 1.236 0.263 0.00 0.00 -0.308 N ATOM 24 H LIG 1 2.003 1.405 1.258 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 0.733 0.755 -0.234 0.00 0.00 +0.234 C ATOM 26 O LIG 1 0.616 0.376 -1.401 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 3.162 1.209 -0.534 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 3.794 -0.216 -0.555 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 O LIG 1 2.791 -1.202 -0.891 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 2.189 -0.786 -1.549 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 4.925 -0.350 -1.580 0.00 0.00 +0.129 C BRANCH 31 32 ATOM 32 C LIG 1 6.073 -1.192 -1.055 0.00 0.00 +0.216 C ATOM 33 N LIG 1 6.881 -1.687 -2.055 0.00 0.00 -0.315 N ATOM 34 H LIG 1 6.737 -1.355 -3.001 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 6.306 -1.356 0.138 0.00 0.00 -0.276 OA BRANCH 33 36 ATOM 36 C LIG 1 8.085 -2.440 -1.782 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 C LIG 1 9.355 -1.595 -1.884 0.00 0.00 +0.030 C BRANCH 37 38 ATOM 38 C LIG 1 9.529 -0.589 -0.746 0.00 0.00 +0.122 C BRANCH 38 39 ATOM 39 C LIG 1 8.815 0.717 -0.977 0.00 0.00 +0.305 C ATOM 40 O LIG 1 8.133 1.042 -1.934 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 9.034 1.585 0.032 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 8.551 2.394 -0.231 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 4.109 2.353 -0.109 0.00 0.00 +0.028 C BRANCH 43 45 ATOM 44 C LIG 1 5.959 3.338 1.270 0.00 0.00 +0.007 C ATOM 45 C LIG 1 5.054 2.114 1.087 0.00 0.00 -0.015 C ATOM 46 C LIG 1 4.324 1.828 2.399 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 27 43 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 47 ATOM 47 C LIG 1 -0.164 -0.474 1.795 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.300 -1.840 1.205 0.00 0.00 +0.038 A ATOM 49 N LIG 1 0.688 -2.470 0.485 0.00 0.00 -0.348 N ATOM 50 H LIG 1 1.603 -2.104 0.237 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.201 -3.686 0.097 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -1.020 -3.882 0.538 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -1.341 -2.745 1.230 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 22