REMARK Name = BDB045419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.714 1.985 0.602 0.00 0.00 +0.054 C ATOM 2 C LIG 1 -3.694 0.830 0.979 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -5.173 1.233 0.760 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -5.426 2.645 1.022 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -6.420 2.856 0.960 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -4.661 3.539 0.154 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -3.366 2.933 -0.434 0.00 0.00 +0.023 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.125 0.354 -0.638 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -0.022 0.105 -1.395 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -1.260 0.630 -1.015 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.375 1.414 0.140 0.00 0.00 -0.041 A ATOM 12 C LIG 1 -0.217 1.667 0.889 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.022 1.144 0.503 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 2.259 -0.235 -1.122 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 3.478 -0.105 -0.391 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 3.567 -1.119 0.752 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 3.537 -2.562 0.251 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 4.686 -2.856 -0.542 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 5.791 -3.332 0.227 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 9.358 -3.781 -2.167 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.452 -3.589 -0.791 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.294 -3.436 -0.025 0.00 0.00 +0.006 A ATOM 23 C LIG 1 7.027 -3.464 -0.629 0.00 0.00 -0.022 A ATOM 24 C LIG 1 6.949 -3.674 -2.013 0.00 0.00 +0.006 A ATOM 25 C LIG 1 8.107 -3.826 -2.778 0.00 0.00 +0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -3.437 0.469 2.350 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -3.804 -0.869 2.689 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -2.853 -1.891 2.112 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -3.344 -3.055 1.501 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -2.473 -4.006 0.941 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -1.078 -3.789 1.002 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -0.209 -4.733 0.431 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -0.709 -5.879 -0.189 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -2.082 -6.097 -0.245 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -0.592 -2.634 1.630 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -2.959 -5.167 0.316 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -1.469 -1.701 2.186 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 BRANCH 7 38 ATOM 38 C LIG 1 -2.451 4.036 -1.012 0.00 0.00 +0.080 C BRANCH 38 39 ATOM 39 S LIG 1 -1.666 5.145 0.221 0.00 0.00 -0.125 S BRANCH 39 40 ATOM 40 C LIG 1 -2.525 6.671 -0.108 0.00 0.00 +0.011 A ATOM 41 C LIG 1 -2.406 7.318 -1.337 0.00 0.00 +0.034 A ATOM 42 C LIG 1 -3.093 8.506 -1.520 0.00 0.00 +0.112 A ATOM 43 N LIG 1 -3.868 9.078 -0.574 0.00 0.00 -0.263 NA ATOM 44 C LIG 1 -3.947 8.442 0.614 0.00 0.00 +0.112 A ATOM 45 C LIG 1 -3.298 7.252 0.894 0.00 0.00 +0.034 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 14