REMARK Name = BDB038538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.392 -1.111 0.746 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.208 -0.077 1.449 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.241 0.976 1.861 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.615 -0.458 1.631 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.621 0.245 2.268 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.900 -0.327 2.298 0.00 0.00 -0.021 A ATOM 7 C LIG 1 4.112 -1.595 1.704 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.076 -2.297 1.056 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.821 -1.697 1.032 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.540 -2.179 0.426 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.314 -2.426 -0.864 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.051 -2.287 -0.424 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.733 -1.208 0.330 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.678 -0.246 0.663 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -3.997 -0.387 0.218 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -4.309 -1.518 -0.538 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -5.024 0.627 0.526 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -5.745 1.315 -0.480 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -6.753 2.225 -0.126 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -7.035 2.488 1.214 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.315 1.841 2.211 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.323 0.919 1.871 0.00 0.00 +0.009 A BRANCH 18 23 ATOM 23 C LIG 1 -5.468 1.119 -1.901 0.00 0.00 +0.164 A ATOM 24 N LIG 1 -4.404 1.653 -2.586 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -3.393 2.540 -2.077 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -4.503 1.197 -3.864 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -5.568 0.440 -3.978 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.184 0.403 -2.748 0.00 0.00 -0.129 NA ENDBRANCH 18 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -3.562 -3.553 -1.645 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -2.657 -4.007 -1.756 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -5.604 -3.930 -2.930 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -4.219 -3.307 -2.928 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 3.310 -3.637 0.413 0.00 0.00 +0.418 C ATOM 34 F LIG 1 4.596 -4.070 0.496 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.545 -4.615 0.971 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.998 -3.632 -0.912 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.037 0.395 2.983 0.00 0.00 +0.195 C BRANCH 37 38 ATOM 38 O LIG 1 6.224 0.368 2.191 0.00 0.00 -0.372 OA BRANCH 38 39 ATOM 39 C LIG 1 6.241 1.309 1.111 0.00 0.00 +0.121 C ATOM 40 C LIG 1 6.623 2.707 1.602 0.00 0.00 +0.047 C ATOM 41 C LIG 1 6.838 3.657 0.428 0.00 0.00 +0.083 C ATOM 42 N LIG 1 7.834 3.150 -0.516 0.00 0.00 -0.316 NA ATOM 43 H LIG 1 8.736 3.078 -0.043 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 7.460 1.830 -1.028 0.00 0.00 +0.083 C ATOM 45 C LIG 1 7.276 0.820 0.098 0.00 0.00 +0.047 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 9