REMARK Name = BDB044139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.286 -0.330 0.426 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.218 -1.769 0.922 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 1.967 -0.097 -0.529 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.291 -0.418 0.378 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 0.619 -0.142 -0.805 0.00 0.00 +0.233 C ATOM 6 O LIG 1 0.173 -0.061 -1.948 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 2.967 0.003 -1.588 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 4.280 0.621 -1.053 0.00 0.00 +0.028 C BRANCH 8 9 ATOM 9 C LIG 1 4.121 2.002 -0.367 0.00 0.00 -0.009 C ATOM 10 C LIG 1 5.426 2.347 0.384 0.00 0.00 +0.003 C ATOM 11 C LIG 1 5.545 3.842 0.651 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.605 4.642 -0.650 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.889 3.958 -1.815 0.00 0.00 +0.000 C ATOM 14 C LIG 1 3.703 3.125 -1.341 0.00 0.00 +0.003 C ENDBRANCH 8 9 ENDBRANCH 7 8 BRANCH 7 15 ATOM 15 C LIG 1 3.152 -1.340 -2.367 0.00 0.00 +0.144 C BRANCH 15 16 ATOM 16 O LIG 1 4.395 -1.374 -3.082 0.00 0.00 -0.389 OA ATOM 17 H LIG 1 4.385 -0.640 -3.720 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 2.990 -2.656 -1.577 0.00 0.00 +0.102 C BRANCH 18 19 ATOM 19 S LIG 1 3.939 -2.787 -0.017 0.00 0.00 -0.155 S BRANCH 19 21 ATOM 20 C LIG 1 4.176 -5.536 -0.243 0.00 0.00 +0.018 C ATOM 21 C LIG 1 3.414 -4.458 0.520 0.00 0.00 +0.040 C ATOM 22 C LIG 1 3.660 -4.582 2.021 0.00 0.00 +0.018 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 N LIG 1 -1.640 0.041 0.043 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -1.784 0.247 -0.944 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -2.590 0.411 0.964 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -2.399 0.354 2.179 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.896 0.964 0.360 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -4.977 0.606 1.272 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -4.870 0.870 2.244 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -5.667 -0.557 1.115 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -5.656 -1.245 0.107 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.342 -0.817 2.256 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.158 -2.010 2.380 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -7.744 -1.935 3.798 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -8.312 -2.003 1.372 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -6.307 -3.280 2.269 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.804 2.489 0.211 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -2.782 2.936 -0.807 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -1.553 3.468 -0.391 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -0.587 3.832 -1.329 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.840 3.672 -2.689 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.062 3.151 -3.113 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.030 2.786 -2.178 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 TORSDOF 16