REMARK Name = BDB044900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 1.217 -0.799 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.306 0.845 -0.060 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.536 0.783 -1.048 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.976 0.787 0.294 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.604 0.465 1.424 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.354 0.343 0.834 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.659 1.113 0.535 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.847 0.842 1.477 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.517 1.187 2.943 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.744 1.538 3.790 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -8.006 0.862 3.275 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -8.324 1.280 1.839 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -7.083 1.626 1.012 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.444 -1.214 0.751 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.154 -1.742 1.875 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.635 -1.514 2.668 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.064 -1.730 -0.575 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.314 -1.227 -1.684 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.427 -1.652 -1.647 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.128 -3.269 -0.617 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -3.948 -3.800 -3.126 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -4.792 -3.910 -1.856 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.206 -3.386 -2.103 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.341 1.316 -0.160 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.346 1.158 0.847 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.405 1.953 -0.748 0.00 0.00 +0.217 C ATOM 27 O LIG 1 2.387 2.316 -1.920 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.628 2.067 0.154 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 4.324 0.695 0.179 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 5.234 0.517 1.385 0.00 0.00 +0.216 C ATOM 31 N LIG 1 5.888 -0.708 1.502 0.00 0.00 -0.304 N ATOM 32 C LIG 1 6.805 -0.891 2.618 0.00 0.00 +0.132 C ATOM 33 O LIG 1 5.371 1.415 2.216 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 5.934 -1.721 0.442 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 7.085 -1.486 -0.543 0.00 0.00 +0.054 C BRANCH 35 36 ATOM 36 C LIG 1 7.005 -2.422 -1.722 0.00 0.00 -0.043 A ATOM 37 C LIG 1 6.391 -2.020 -2.911 0.00 0.00 +0.023 A ATOM 38 C LIG 1 6.321 -2.923 -3.960 0.00 0.00 +0.111 A ATOM 39 N LIG 1 6.810 -4.180 -3.903 0.00 0.00 -0.263 NA ATOM 40 C LIG 1 7.397 -4.549 -2.746 0.00 0.00 +0.111 A ATOM 41 C LIG 1 7.517 -3.720 -1.642 0.00 0.00 +0.023 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 C LIG 1 4.585 3.170 -0.334 0.00 0.00 +0.048 C BRANCH 42 43 ATOM 43 C LIG 1 4.088 4.552 0.025 0.00 0.00 -0.047 A ATOM 44 C LIG 1 4.272 5.050 1.323 0.00 0.00 +0.003 A ATOM 45 C LIG 1 3.802 6.318 1.666 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.143 7.098 0.719 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.952 6.610 -0.573 0.00 0.00 +0.000 A ATOM 48 C LIG 1 3.420 5.342 -0.918 0.00 0.00 +0.003 A ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 49 ATOM 49 C LIG 1 -0.004 0.299 -2.030 0.00 0.00 +0.087 C BRANCH 49 50 ATOM 50 C LIG 1 0.363 -1.124 -1.740 0.00 0.00 +0.051 A ATOM 51 N LIG 1 -0.642 -2.031 -1.420 0.00 0.00 -0.252 NA ATOM 52 C LIG 1 -0.103 -3.215 -1.211 0.00 0.00 +0.156 A ATOM 53 S LIG 1 1.597 -3.323 -1.387 0.00 0.00 -0.084 S ATOM 54 C LIG 1 1.637 -1.661 -1.790 0.00 0.00 +0.070 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21