REMARK Name = BDB043952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.632 -1.013 -1.467 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.413 -0.464 0.117 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.988 0.471 0.093 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.770 -1.480 -0.554 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.018 -2.673 -0.352 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.607 -0.665 0.965 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.424 0.647 0.974 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.873 1.081 -0.451 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.407 1.098 -0.571 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.852 1.555 -1.961 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.275 2.922 -2.312 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.750 2.925 -2.200 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.293 2.460 -0.818 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.190 -1.242 2.357 0.00 0.00 +0.165 C BRANCH 14 15 ATOM 15 O LIG 1 -2.977 -2.657 2.204 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.424 -2.790 1.400 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.214 -1.055 3.502 0.00 0.00 +0.169 C BRANCH 17 18 ATOM 18 O LIG 1 -4.376 0.334 3.835 0.00 0.00 -0.387 OA ATOM 19 H LIG 1 -5.097 0.397 4.488 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.827 -1.836 4.779 0.00 0.00 +0.215 C BRANCH 20 23 ATOM 21 N LIG 1 -2.515 0.609 6.620 0.00 0.00 +0.068 NA ATOM 22 N LIG 1 -2.512 -0.348 5.990 0.00 0.00 -0.167 NA ATOM 23 N LIG 1 -2.513 -1.404 5.315 0.00 0.00 -0.107 NA ENDBRANCH 20 23 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.618 -1.299 -0.770 0.00 0.00 -0.302 N ATOM 25 H LIG 1 0.907 -2.268 -0.710 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.212 -0.381 0.073 0.00 0.00 +0.234 C ATOM 27 O LIG 1 0.723 0.723 0.317 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.587 -0.821 0.610 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 3.575 0.142 0.129 0.00 0.00 -0.288 N ATOM 30 H LIG 1 3.474 1.080 0.484 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 3.954 0.114 -1.187 0.00 0.00 +0.303 C ATOM 32 N LIG 1 4.884 1.067 -1.531 0.00 0.00 -0.281 N ATOM 33 C LIG 1 5.240 1.219 -2.939 0.00 0.00 +0.137 C ATOM 34 C LIG 1 5.957 2.546 -3.184 0.00 0.00 +0.179 C ATOM 35 O LIG 1 7.162 2.700 -2.406 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 7.186 1.924 -1.200 0.00 0.00 +0.179 C ATOM 37 C LIG 1 5.795 1.717 -0.582 0.00 0.00 +0.137 C ATOM 38 O LIG 1 3.479 -0.685 -1.995 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 2.534 -0.878 2.140 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 3.815 -1.400 2.751 0.00 0.00 -0.045 A ATOM 41 C LIG 1 4.130 -2.768 2.687 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.327 -3.243 3.226 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.221 -2.357 3.834 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.924 -0.996 3.890 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.725 -0.519 3.356 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.709 -1.766 -2.797 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.045 -1.099 -3.896 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.387 -0.808 -3.839 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.020 -0.928 -3.054 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 1.731 -0.232 -5.032 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.690 -0.103 -5.823 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.355 -0.663 -5.141 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17