REMARK Name = BDB051566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.398 -1.861 0.837 0.00 0.00 +0.043 C ATOM 2 C LIG 1 -0.768 -0.457 0.824 0.00 0.00 +0.116 C ATOM 3 N LIG 1 0.688 -0.561 0.973 0.00 0.00 -0.285 N ATOM 4 C LIG 1 1.491 -0.087 -0.057 0.00 0.00 +0.302 C ATOM 5 N LIG 1 2.837 -0.275 0.130 0.00 0.00 -0.295 N ATOM 6 H LIG 1 3.142 -0.350 1.086 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 1.038 0.432 -1.073 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 1.167 -1.431 2.048 0.00 0.00 +0.109 C ATOM 9 C LIG 1 0.054 -1.893 2.978 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -1.121 -2.516 2.220 0.00 0.00 +0.010 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -2.920 -1.869 0.454 0.00 0.00 +0.095 C BRANCH 11 12 ATOM 12 C LIG 1 -3.473 -3.301 0.539 0.00 0.00 -0.014 A ATOM 13 C LIG 1 -4.487 -3.642 1.453 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -4.980 -4.945 1.518 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.220 -5.335 2.648 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.478 -5.936 0.677 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -3.474 -5.620 -0.235 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.977 -4.316 -0.303 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 19 ATOM 19 O LIG 1 -3.585 -1.038 1.417 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -4.053 -0.321 0.958 0.00 0.00 +0.211 HD ENDBRANCH 11 19 BRANCH 11 21 ATOM 21 C LIG 1 -3.152 -1.284 -0.972 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 -4.615 -1.318 -1.453 0.00 0.00 +0.022 C BRANCH 22 23 ATOM 23 C LIG 1 -4.798 -0.626 -2.807 0.00 0.00 +0.104 C BRANCH 23 25 ATOM 24 C LIG 1 -5.126 1.742 -2.153 0.00 0.00 +0.213 C ATOM 25 N LIG 1 -4.398 0.767 -2.801 0.00 0.00 -0.315 N ATOM 26 H LIG 1 -3.555 1.031 -3.300 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -6.135 1.504 -1.502 0.00 0.00 -0.276 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.517 3.125 -2.301 0.00 0.00 +0.095 C BRANCH 28 30 ATOM 29 C LIG 1 -6.596 4.549 -2.583 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -5.382 4.240 -1.720 0.00 0.00 +0.006 C ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 1 11 BRANCH 5 31 ATOM 31 C LIG 1 3.829 0.198 -0.840 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 4.033 1.734 -0.797 0.00 0.00 +0.027 C BRANCH 32 33 ATOM 33 C LIG 1 4.677 2.433 0.424 0.00 0.00 -0.009 C ATOM 34 C LIG 1 4.166 1.980 1.792 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.640 2.913 2.913 0.00 0.00 +0.000 C ATOM 36 C LIG 1 6.011 3.538 2.656 0.00 0.00 +0.000 C ATOM 37 C LIG 1 6.870 2.668 1.750 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.218 2.452 0.380 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 5.117 -0.652 -0.730 0.00 0.00 +0.103 C BRANCH 39 40 ATOM 40 N LIG 1 6.146 -0.412 -1.749 0.00 0.00 -0.317 NA ATOM 41 H LIG 1 6.983 -0.937 -1.497 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 5.723 -0.829 -3.080 0.00 0.00 +0.101 C ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 5 31 TORSDOF 14