REMARK Name = BDB019499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.282 -1.910 -1.566 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -1.204 -0.680 -0.939 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.042 -0.636 -0.274 0.00 0.00 +0.055 A ATOM 4 C LIG 1 0.370 0.532 0.473 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.567 1.595 0.504 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -1.779 1.548 -0.181 0.00 0.00 -0.022 A ATOM 7 C LIG 1 0.658 -1.893 -0.560 0.00 0.00 +0.145 A ATOM 8 C LIG 1 -2.110 0.397 -0.899 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -0.168 -2.666 -1.327 0.00 0.00 +0.158 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.625 0.756 1.261 0.00 0.00 +0.245 C ATOM 11 N LIG 1 2.561 -0.241 1.330 0.00 0.00 -0.307 N ATOM 12 H LIG 1 2.377 -1.139 0.893 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 1.790 1.833 1.833 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 3.741 -0.170 2.166 0.00 0.00 +0.149 C BRANCH 14 15 ATOM 15 C LIG 1 4.953 -0.498 1.356 0.00 0.00 +0.075 A ATOM 16 C LIG 1 5.193 -1.936 1.030 0.00 0.00 +0.257 A ATOM 17 O LIG 1 4.399 -2.823 1.332 0.00 0.00 -0.267 OA ATOM 18 N LIG 1 6.360 -2.232 0.364 0.00 0.00 -0.326 N ATOM 19 H LIG 1 6.507 -3.214 0.166 0.00 0.00 +0.169 HD ATOM 20 C LIG 1 7.302 -1.304 -0.011 0.00 0.00 +0.019 A ATOM 21 C LIG 1 8.524 -1.811 -0.711 0.00 0.00 +0.063 C ATOM 22 C LIG 1 7.086 -0.011 0.270 0.00 0.00 +0.067 A ATOM 23 C LIG 1 5.880 0.395 0.955 0.00 0.00 +0.132 A BRANCH 23 24 ATOM 24 O LIG 1 5.818 1.737 1.260 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 5.119 2.464 0.247 0.00 0.00 +0.277 C ENDBRANCH 23 24 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 10 BRANCH 1 26 ATOM 26 S LIG 1 -2.687 -2.548 -2.300 0.00 0.00 +0.061 S ATOM 27 O LIG 1 -2.278 -3.820 -2.869 0.00 0.00 -0.152 OA ATOM 28 O LIG 1 -3.199 -1.482 -3.139 0.00 0.00 -0.152 OA BRANCH 26 29 ATOM 29 C LIG 1 -3.911 -2.925 -1.006 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -5.275 -3.258 -1.577 0.00 0.00 +0.034 C ATOM 31 C LIG 1 -5.053 -1.946 -0.864 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 32 C LIG 1 -3.307 -3.692 0.131 0.00 0.00 +0.058 C BRANCH 32 34 ATOM 33 C LIG 1 -4.542 -5.434 1.460 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -4.237 -4.152 1.223 0.00 0.00 -0.032 C ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 6 35 ATOM 35 C LIG 1 -2.753 2.648 -0.133 0.00 0.00 +0.010 C ATOM 36 C LIG 1 -2.424 3.949 -0.095 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 -3.407 5.042 -0.055 0.00 0.00 +0.064 A ATOM 38 N LIG 1 -4.719 4.705 -0.042 0.00 0.00 -0.256 NA ATOM 39 C LIG 1 -5.618 5.713 -0.003 0.00 0.00 +0.111 A ATOM 40 C LIG 1 -5.275 7.054 0.022 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -3.927 7.384 0.007 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -2.977 6.366 -0.031 0.00 0.00 +0.028 A ENDBRANCH 36 37 ENDBRANCH 6 35 BRANCH 7 43 ATOM 43 O LIG 1 1.858 -2.316 -0.143 0.00 0.00 -0.505 OA ATOM 44 H LIG 1 2.050 -3.227 -0.433 0.00 0.00 +0.292 HD ENDBRANCH 7 43 TORSDOF 11