REMARK Name = BDB057876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.243 -2.273 0.387 0.00 0.00 +0.231 C ATOM 2 C LIG 1 -1.652 -3.757 0.122 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -3.162 -4.006 0.491 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -3.506 -5.499 0.206 0.00 0.00 +0.012 C ATOM 5 C LIG 1 -2.559 -6.480 0.899 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -1.095 -6.197 0.582 0.00 0.00 +0.117 C ATOM 7 C LIG 1 -3.448 -3.715 1.985 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -4.031 -3.064 -0.426 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -3.532 -1.619 -0.442 0.00 0.00 -0.063 C ATOM 10 C LIG 1 -4.610 -0.646 -0.826 0.00 0.00 +0.021 C ATOM 11 C LIG 1 -5.682 -0.585 0.295 0.00 0.00 -0.022 C ATOM 12 C LIG 1 -6.250 -2.004 0.554 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -5.126 -0.030 1.634 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.665 0.440 -0.354 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -5.710 1.482 -1.015 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -4.331 0.818 -1.143 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -5.572 -3.146 -0.225 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -0.709 -4.739 0.839 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -2.276 -1.285 -0.094 0.00 0.00 +0.020 C ENDROOT BRANCH 2 20 ATOM 20 O LIG 1 -1.486 -4.037 -1.293 0.00 0.00 -0.384 OA ATOM 21 H LIG 1 -0.821 -3.407 -1.629 0.00 0.00 +0.210 HD ENDBRANCH 2 20 BRANCH 14 22 ATOM 22 C LIG 1 -7.735 1.123 0.540 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -8.693 0.135 1.209 0.00 0.00 +0.012 C BRANCH 22 24 ATOM 24 C LIG 1 -8.568 2.092 -0.280 0.00 0.00 -0.027 C ATOM 25 C LIG 1 -8.650 3.408 -0.021 0.00 0.00 -0.027 C BRANCH 25 26 ATOM 26 C LIG 1 -9.431 4.473 -0.774 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -10.238 5.292 0.244 0.00 0.00 +0.012 C BRANCH 26 28 ATOM 28 C LIG 1 -10.292 3.988 -1.979 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -11.571 3.247 -1.573 0.00 0.00 +0.008 C ATOM 30 C LIG 1 -10.662 5.154 -2.906 0.00 0.00 +0.008 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 24 ENDBRANCH 14 22 BRANCH 6 31 ATOM 31 O LIG 1 -0.268 -7.053 1.370 0.00 0.00 -0.392 OA ATOM 32 H LIG 1 -0.416 -6.837 2.306 0.00 0.00 +0.210 HD ENDBRANCH 6 31 BRANCH 1 33 ATOM 33 O LIG 1 -0.030 -1.980 -0.342 0.00 0.00 -0.454 OA BRANCH 33 34 ATOM 34 C LIG 1 1.118 -1.923 0.389 0.00 0.00 +0.308 C ATOM 35 O LIG 1 1.195 -2.118 1.593 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 C LIG 1 2.278 -1.619 -0.531 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 C LIG 1 3.582 -1.323 0.209 0.00 0.00 +0.011 C BRANCH 37 38 ATOM 38 C LIG 1 3.575 0.056 0.876 0.00 0.00 +0.001 C BRANCH 38 39 ATOM 39 C LIG 1 4.849 0.354 1.674 0.00 0.00 +0.000 C BRANCH 39 40 ATOM 40 C LIG 1 6.157 0.337 0.875 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 6.179 1.352 -0.273 0.00 0.00 +0.004 C BRANCH 41 42 ATOM 42 C LIG 1 7.542 1.437 -0.969 0.00 0.00 +0.027 C BRANCH 42 44 ATOM 43 C LIG 1 8.941 -0.633 -1.517 0.00 0.00 -0.027 C ATOM 44 C LIG 1 7.890 0.179 -1.716 0.00 0.00 -0.031 C BRANCH 43 45 ATOM 45 C LIG 1 10.032 -0.502 -0.492 0.00 0.00 +0.053 C BRANCH 45 47 ATOM 46 C LIG 1 12.149 0.705 -1.254 0.00 0.00 -0.031 C ATOM 47 C LIG 1 11.380 -0.391 -1.148 0.00 0.00 -0.027 C BRANCH 46 48 ATOM 48 C LIG 1 11.813 2.096 -0.793 0.00 0.00 +0.027 C BRANCH 48 49 ATOM 49 C LIG 1 12.536 2.499 0.495 0.00 0.00 +0.004 C BRANCH 49 50 ATOM 50 C LIG 1 14.068 2.503 0.426 0.00 0.00 +0.000 C BRANCH 50 52 ATOM 51 C LIG 1 14.316 4.867 -0.507 0.00 0.00 +0.004 C ATOM 52 C LIG 1 14.681 3.398 -0.654 0.00 0.00 -0.003 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 45 47 ENDBRANCH 43 45 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 22