REMARK Name = BDB019446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.225 -3.014 0.376 0.00 0.00 +0.141 C ATOM 2 N LIG 1 -0.682 -1.978 -0.118 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -2.045 -2.205 -0.049 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.473 -3.241 0.476 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.007 -1.133 -1.092 0.00 0.00 +0.140 C ATOM 6 C LIG 1 1.323 -1.830 -1.390 0.00 0.00 +0.134 C ATOM 7 C LIG 1 1.617 -2.608 -0.119 0.00 0.00 +0.063 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.246 -3.252 1.906 0.00 0.00 +0.108 C ATOM 9 N LIG 1 0.111 -4.461 2.382 0.00 0.00 -0.288 NA ATOM 10 H LIG 1 -0.077 -5.129 1.623 0.00 0.00 +0.188 HD BRANCH 8 11 ATOM 11 N LIG 1 0.467 -2.293 2.861 0.00 0.00 -0.327 N ATOM 12 H LIG 1 0.281 -2.708 3.766 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 0.063 -0.902 2.800 0.00 0.00 +0.138 C BRANCH 13 17 ATOM 14 C LIG 1 3.325 1.733 1.670 0.00 0.00 -0.010 A ATOM 15 C LIG 1 3.577 0.586 2.432 0.00 0.00 +0.009 A ATOM 16 C LIG 1 2.531 -0.261 2.810 0.00 0.00 +0.006 A ATOM 17 C LIG 1 1.212 0.006 2.415 0.00 0.00 -0.030 A ATOM 18 C LIG 1 0.961 1.181 1.696 0.00 0.00 +0.006 A ATOM 19 C LIG 1 2.004 2.031 1.317 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 5.820 0.972 -0.218 0.00 0.00 +0.067 C ATOM 21 C LIG 1 5.521 2.279 0.427 0.00 0.00 +0.053 A ATOM 22 C LIG 1 4.431 2.582 1.229 0.00 0.00 +0.042 A ATOM 23 S LIG 1 4.517 4.228 1.717 0.00 0.00 -0.075 S ATOM 24 C LIG 1 5.981 4.399 0.846 0.00 0.00 +0.156 A ATOM 25 N LIG 1 6.407 3.328 0.217 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 6 26 ATOM 26 O LIG 1 1.156 -2.724 -2.490 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 1.976 -3.246 -2.573 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -3.054 -1.244 -0.747 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -2.743 0.180 -0.500 0.00 0.00 -0.281 N ATOM 30 C LIG 1 -2.950 0.753 0.750 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -3.226 0.199 1.796 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -2.757 2.199 0.600 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -2.482 2.464 -0.739 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -2.235 3.760 -1.157 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -2.271 4.781 -0.198 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.558 4.498 1.150 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -2.807 3.188 1.564 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -2.543 1.198 -1.529 0.00 0.00 +0.144 C ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -3.321 -1.608 -2.238 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -4.775 -1.272 -2.613 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -3.077 -3.081 -2.581 0.00 0.00 +0.009 C ENDBRANCH 28 39 ENDBRANCH 3 28 TORSDOF 9