REMARK Name = BDB000258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.800 -0.425 1.562 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.382 -1.616 0.977 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.232 -1.597 -0.278 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.458 -0.386 -0.949 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -0.047 0.808 -0.329 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.577 0.790 0.922 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.153 -0.327 -2.307 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.687 -0.601 -2.295 0.00 0.00 +0.075 C ATOM 9 C LIG 1 -3.006 -2.116 -2.179 0.00 0.00 +0.100 C ATOM 10 N LIG 1 -2.103 -3.006 -2.924 0.00 0.00 -0.314 NA ATOM 11 H LIG 1 -2.634 -3.777 -3.328 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -1.343 -2.312 -3.952 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -0.445 -1.225 -3.355 0.00 0.00 +0.025 C BRANCH 8 14 ATOM 14 N LIG 1 -3.477 0.321 -1.456 0.00 0.00 -0.308 NA ATOM 15 H LIG 1 -4.391 0.473 -1.883 0.00 0.00 +0.123 HD BRANCH 14 16 ATOM 16 C LIG 1 -3.701 -0.104 -0.074 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 -4.433 0.980 0.688 0.00 0.00 -0.033 A ATOM 18 C LIG 1 -5.826 0.932 0.846 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -6.516 1.943 1.540 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -5.792 3.030 2.079 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -6.481 4.040 2.773 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -7.867 3.978 2.934 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.581 2.909 2.403 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -4.400 3.079 1.908 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -7.911 1.898 1.709 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -3.728 2.066 1.218 0.00 0.00 +0.005 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 8 14 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 O LIG 1 1.371 -0.491 2.803 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 2.733 -0.034 2.795 0.00 0.00 +0.231 C BRANCH 28 29 ATOM 29 C LIG 1 3.596 -1.138 3.403 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 5.067 -0.745 3.501 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 O LIG 1 5.595 -0.258 2.269 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 5.837 -1.290 1.306 0.00 0.00 +0.198 C BRANCH 32 34 ATOM 33 C LIG 1 5.849 -0.856 -1.200 0.00 0.00 +0.125 A ATOM 34 C LIG 1 6.426 -0.671 0.066 0.00 0.00 +0.020 A ATOM 35 C LIG 1 7.609 0.083 0.156 0.00 0.00 +0.009 A ATOM 36 C LIG 1 8.204 0.620 -0.988 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.628 0.404 -2.241 0.00 0.00 +0.004 A ATOM 38 C LIG 1 6.454 -0.341 -2.350 0.00 0.00 +0.046 A BRANCH 33 40 ATOM 39 C LIG 1 3.573 -0.802 -1.529 0.00 0.00 +0.277 C ATOM 40 O LIG 1 4.724 -1.631 -1.332 0.00 0.00 -0.495 OA ENDBRANCH 33 40 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12