REMARK Name = BDB045422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.488 -2.133 -3.229 0.00 0.00 +0.138 C ATOM 2 C LIG 1 2.214 -2.200 -1.704 0.00 0.00 +0.079 C ATOM 3 C LIG 1 3.028 -1.128 -0.948 0.00 0.00 +0.142 C ATOM 4 C LIG 1 4.541 -1.297 -1.241 0.00 0.00 +0.113 C ATOM 5 N LIG 1 4.871 -1.933 -2.519 0.00 0.00 -0.311 NA ATOM 6 H LIG 1 5.812 -1.668 -2.807 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 3.900 -1.605 -3.559 0.00 0.00 +0.113 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.716 -2.101 -1.413 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.066 -3.155 -0.754 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.303 -3.091 -0.467 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.043 -1.969 -0.830 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -1.404 -0.916 -1.486 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.038 -0.976 -1.773 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 -3.379 -1.778 -0.610 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.065 -2.781 0.137 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 -5.515 -2.346 0.317 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 -5.627 -1.056 1.126 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 -6.999 -0.742 1.374 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 -7.610 0.021 0.331 0.00 0.00 +0.195 C BRANCH 19 20 ATOM 20 C LIG 1 -7.275 1.489 0.439 0.00 0.00 -0.022 A ATOM 21 C LIG 1 -6.906 2.220 -0.699 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -6.618 3.583 -0.602 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.700 4.229 0.630 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.074 3.515 1.766 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.363 2.153 1.671 0.00 0.00 +0.006 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 26 ATOM 26 O LIG 1 2.308 -3.431 -3.814 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 1.431 -3.750 -3.535 0.00 0.00 +0.210 HD ENDBRANCH 1 26 BRANCH 3 28 ATOM 28 O LIG 1 2.834 -1.294 0.468 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 2.354 -0.122 1.127 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 3.438 0.916 1.281 0.00 0.00 -0.021 A ATOM 31 C LIG 1 4.666 0.575 1.868 0.00 0.00 +0.014 A ATOM 32 C LIG 1 5.691 1.524 2.017 0.00 0.00 -0.018 A ATOM 33 C LIG 1 5.475 2.849 1.578 0.00 0.00 -0.018 A ATOM 34 C LIG 1 6.499 3.797 1.727 0.00 0.00 +0.008 A ATOM 35 C LIG 1 7.721 3.443 2.301 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.934 2.137 2.733 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.240 3.188 1.003 0.00 0.00 +0.009 A ATOM 38 C LIG 1 6.925 1.183 2.592 0.00 0.00 +0.008 A ATOM 39 C LIG 1 3.231 2.233 0.858 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 12