REMARK Name = BDB017797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.079 -0.411 0.987 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.231 -0.076 1.933 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.004 0.195 0.420 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.655 0.960 1.136 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.142 -1.280 0.452 0.00 0.00 +0.093 C BRANCH 5 6 ATOM 6 C LIG 1 0.642 -2.698 0.052 0.00 0.00 +0.011 C ATOM 7 C LIG 1 1.802 -3.636 -0.339 0.00 0.00 +0.005 C ATOM 8 C LIG 1 1.321 -5.045 -0.677 0.00 0.00 +0.000 C ATOM 9 C LIG 1 0.507 -5.651 0.458 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.658 -4.748 0.840 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.186 -3.338 1.187 0.00 0.00 +0.005 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 1.963 -0.562 -0.652 0.00 0.00 +0.127 C BRANCH 12 14 ATOM 13 C LIG 1 4.191 -0.320 0.371 0.00 0.00 +0.241 C ATOM 14 N LIG 1 3.387 -0.843 -0.609 0.00 0.00 -0.310 N ATOM 15 H LIG 1 3.786 -1.456 -1.308 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 3.793 0.373 1.298 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 6.036 -1.669 1.095 0.00 0.00 +0.019 C ATOM 18 C LIG 1 5.611 -0.724 0.240 0.00 0.00 +0.021 C BRANCH 18 19 ATOM 19 C LIG 1 6.424 -0.138 -0.882 0.00 0.00 +0.124 C BRANCH 19 20 ATOM 20 N LIG 1 7.055 1.163 -0.666 0.00 0.00 -0.296 NA ATOM 21 C LIG 1 6.123 2.295 -0.517 0.00 0.00 +0.100 C ATOM 22 C LIG 1 6.174 2.995 0.863 0.00 0.00 +0.099 C ATOM 23 N LIG 1 7.521 3.438 1.280 0.00 0.00 -0.303 NA ATOM 24 C LIG 1 7.754 4.843 0.961 0.00 0.00 +0.105 C ATOM 25 C LIG 1 8.579 2.588 0.692 0.00 0.00 +0.099 C ATOM 26 C LIG 1 8.097 1.156 0.372 0.00 0.00 +0.100 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 -1.431 -0.139 -1.018 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -2.306 -1.310 -1.012 0.00 0.00 -0.304 N ATOM 29 H LIG 1 -3.158 -1.197 -0.464 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -2.399 -2.115 -2.125 0.00 0.00 +0.213 C ATOM 31 O LIG 1 -1.610 -2.048 -3.062 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.557 -3.091 -2.054 0.00 0.00 +0.092 C ATOM 33 C LIG 1 -3.611 -4.007 -3.263 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -2.092 1.072 -1.706 0.00 0.00 +0.094 C BRANCH 34 35 ATOM 35 C LIG 1 -3.456 1.416 -1.167 0.00 0.00 +0.082 A ATOM 36 S LIG 1 -3.842 3.042 -0.771 0.00 0.00 -0.072 S ATOM 37 C LIG 1 -5.421 2.552 -0.291 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -5.550 1.178 -0.489 0.00 0.00 +0.078 A ATOM 39 C LIG 1 -6.774 0.561 -0.167 0.00 0.00 +0.029 A ATOM 40 C LIG 1 -7.827 1.327 0.348 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -7.689 2.705 0.550 0.00 0.00 -0.044 A ATOM 42 C LIG 1 -6.471 3.331 0.225 0.00 0.00 +0.021 A ATOM 43 N LIG 1 -4.427 0.542 -0.996 0.00 0.00 -0.244 NA BRANCH 41 44 ATOM 44 C LIG 1 -8.853 3.499 1.124 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.314 4.604 0.170 0.00 0.00 +0.012 C ATOM 46 C LIG 1 -8.508 4.077 2.500 0.00 0.00 +0.012 C ENDBRANCH 41 44 ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 3 27 TORSDOF 13