REMARK Name = BDB058306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.188 -1.294 0.102 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -2.216 -1.191 -1.015 0.00 0.00 +0.258 A ATOM 3 O LIG 1 -2.525 -0.557 -2.026 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -1.006 -1.841 -0.848 0.00 0.00 -0.292 N ATOM 5 C LIG 1 -0.777 -2.596 0.286 0.00 0.00 +0.113 A ATOM 6 N LIG 1 -1.648 -2.724 1.237 0.00 0.00 -0.238 NA ATOM 7 C LIG 1 -2.839 -2.055 1.154 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -3.709 -2.228 2.374 0.00 0.00 +0.066 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -4.475 -0.541 -0.087 0.00 0.00 +0.163 C BRANCH 9 10 ATOM 10 C LIG 1 -4.257 0.954 0.056 0.00 0.00 +0.312 C ATOM 11 O LIG 1 -3.257 1.496 0.514 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 O LIG 1 -5.389 1.609 -0.343 0.00 0.00 -0.464 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.325 3.038 -0.220 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 C LIG 1 -6.715 3.593 -0.539 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 15 C LIG 1 -5.986 5.906 -1.329 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -6.831 5.104 -0.345 0.00 0.00 -0.000 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 C LIG 1 -0.043 -1.734 -1.947 0.00 0.00 +0.161 C BRANCH 17 18 ATOM 18 C LIG 1 1.121 -0.808 -1.657 0.00 0.00 -0.028 A ATOM 19 C LIG 1 2.412 -1.178 -2.064 0.00 0.00 +0.006 A ATOM 20 C LIG 1 3.506 -0.353 -1.796 0.00 0.00 +0.009 A ATOM 21 C LIG 1 3.344 0.865 -1.120 0.00 0.00 -0.017 A ATOM 22 C LIG 1 2.047 1.248 -0.744 0.00 0.00 +0.009 A ATOM 23 C LIG 1 0.948 0.426 -1.016 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 4.502 1.715 -0.807 0.00 0.00 -0.007 A ATOM 25 C LIG 1 5.538 1.304 0.063 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.630 2.135 0.353 0.00 0.00 +0.012 A ATOM 27 C LIG 1 6.696 3.405 -0.223 0.00 0.00 +0.001 A ATOM 28 C LIG 1 5.689 3.831 -1.093 0.00 0.00 +0.001 A ATOM 29 C LIG 1 4.603 2.996 -1.379 0.00 0.00 +0.009 A BRANCH 25 30 ATOM 30 C LIG 1 5.476 0.021 0.755 0.00 0.00 +0.183 A ATOM 31 N LIG 1 4.840 -0.057 1.933 0.00 0.00 -0.271 N ATOM 32 H LIG 1 4.310 0.643 2.415 0.00 0.00 +0.174 HD ATOM 33 C LIG 1 4.910 -1.341 2.312 0.00 0.00 +0.440 A ATOM 34 O LIG 1 4.407 -1.816 3.321 0.00 0.00 -0.221 OA ATOM 35 O LIG 1 5.641 -2.035 1.372 0.00 0.00 -0.295 OA ATOM 36 N LIG 1 5.999 -1.088 0.353 0.00 0.00 -0.054 NA ENDBRANCH 25 30 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 4 17 BRANCH 5 37 ATOM 37 C LIG 1 0.562 -3.323 0.425 0.00 0.00 +0.074 C BRANCH 37 38 ATOM 38 C LIG 1 0.743 -4.065 1.753 0.00 0.00 +0.007 C BRANCH 38 39 ATOM 39 C LIG 1 2.174 -4.561 1.974 0.00 0.00 -0.003 C ATOM 40 C LIG 1 2.631 -5.589 0.951 0.00 0.00 +0.004 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 13