REMARK Name = BDB053299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.812 1.744 1.821 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.089 1.256 1.307 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -3.090 0.306 0.922 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -4.227 2.015 1.303 0.00 0.00 +0.219 C ATOM 5 O LIG 1 -4.249 3.149 1.775 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -5.457 1.345 0.688 0.00 0.00 +0.100 C BRANCH 6 7 ATOM 7 C LIG 1 -5.181 0.973 -0.779 0.00 0.00 +0.179 C BRANCH 7 8 ATOM 8 S LIG 1 -4.770 -0.770 -0.923 0.00 0.00 -0.025 S ATOM 9 O LIG 1 -6.004 -1.513 -0.740 0.00 0.00 -0.174 OA ATOM 10 O LIG 1 -3.657 -1.019 -0.021 0.00 0.00 -0.174 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.184 -1.026 -2.640 0.00 0.00 +0.079 C ATOM 12 C LIG 1 -4.011 -2.538 -2.863 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -2.830 -0.336 -2.845 0.00 0.00 +0.035 C ATOM 14 C LIG 1 -5.209 -0.480 -3.640 0.00 0.00 +0.035 C ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -6.659 2.304 0.818 0.00 0.00 +0.049 C BRANCH 15 16 ATOM 16 C LIG 1 -8.001 1.765 0.375 0.00 0.00 -0.047 A ATOM 17 C LIG 1 -8.433 0.475 0.712 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -9.695 0.024 0.324 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -10.552 0.860 -0.386 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.144 2.151 -0.714 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.880 2.602 -0.331 0.00 0.00 +0.003 A ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 22 N LIG 1 0.583 1.237 1.418 0.00 0.00 -0.304 N ATOM 23 H LIG 1 0.731 1.450 2.398 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -0.687 1.211 0.899 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -0.903 0.873 -0.265 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 1.744 0.673 0.729 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 2.903 1.539 1.239 0.00 0.00 +0.154 C ATOM 28 O LIG 1 3.052 1.728 2.453 0.00 0.00 -0.295 OA BRANCH 27 29 ATOM 29 C LIG 1 3.756 2.271 0.213 0.00 0.00 +0.089 C BRANCH 29 30 ATOM 30 C LIG 1 5.277 2.012 0.267 0.00 0.00 +0.085 C BRANCH 30 33 ATOM 31 N LIG 1 6.910 0.411 -0.613 0.00 0.00 -0.315 N ATOM 32 H LIG 1 7.566 1.178 -0.554 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.582 0.643 -0.342 0.00 0.00 +0.217 C ATOM 34 O LIG 1 4.700 -0.174 -0.587 0.00 0.00 -0.275 OA BRANCH 31 35 ATOM 35 C LIG 1 7.365 -0.818 -1.232 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 7.206 -0.806 -2.752 0.00 0.00 +0.018 C BRANCH 36 38 ATOM 37 C LIG 1 7.942 0.212 -4.937 0.00 0.00 +0.004 C ATOM 38 C LIG 1 8.076 0.259 -3.424 0.00 0.00 -0.002 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 39 ATOM 39 C LIG 1 5.911 2.281 1.661 0.00 0.00 -0.005 C ATOM 40 C LIG 1 6.102 1.028 2.526 0.00 0.00 +0.008 C ATOM 41 C LIG 1 7.246 3.030 1.550 0.00 0.00 +0.008 C ENDBRANCH 30 39 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 C LIG 1 1.969 -0.796 1.127 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 1.005 -1.814 0.479 0.00 0.00 -0.009 C ATOM 44 C LIG 1 1.181 -1.924 -1.051 0.00 0.00 +0.003 C ATOM 45 C LIG 1 2.015 -3.132 -1.463 0.00 0.00 +0.000 C ATOM 46 C LIG 1 1.385 -4.445 -0.999 0.00 0.00 +0.000 C ATOM 47 C LIG 1 0.618 -4.317 0.318 0.00 0.00 +0.000 C ATOM 48 C LIG 1 1.167 -3.183 1.173 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 26 42 ENDBRANCH 22 26 ENDBRANCH 1 24 BRANCH 1 49 ATOM 49 C LIG 1 -1.668 1.456 3.328 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 -1.372 0.038 3.696 0.00 0.00 +0.038 A ATOM 51 N LIG 1 -0.404 -0.299 4.613 0.00 0.00 -0.348 N ATOM 52 H LIG 1 0.190 0.337 5.130 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -0.394 -1.658 4.732 0.00 0.00 +0.196 A ATOM 54 N LIG 1 -1.290 -2.212 3.951 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 -1.911 -1.172 3.310 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21