REMARK Name = BDB052895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.644 2.531 -0.591 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -1.435 3.477 -1.764 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -2.234 4.793 -1.633 0.00 0.00 +0.072 C ATOM 4 N LIG 1 -3.630 4.466 -1.231 0.00 0.00 -0.304 NA ATOM 5 H LIG 1 -4.109 5.371 -1.174 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -3.556 3.979 0.178 0.00 0.00 +0.103 C ATOM 7 C LIG 1 -3.074 5.134 1.123 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -2.495 6.288 0.394 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 -1.994 6.880 1.057 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -1.562 5.796 -0.637 0.00 0.00 +0.100 C ATOM 11 C LIG 1 -2.648 2.772 0.282 0.00 0.00 +0.036 C ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 1.069 -0.793 -0.356 0.00 0.00 +0.121 A ATOM 13 C LIG 1 0.921 0.068 0.729 0.00 0.00 +0.046 A ATOM 14 C LIG 1 0.038 1.153 0.652 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -0.715 1.388 -0.505 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -0.552 0.524 -1.594 0.00 0.00 +0.012 A ATOM 17 C LIG 1 0.330 -0.559 -1.516 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 1.882 -1.890 -0.409 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 2.767 -2.097 0.693 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 3.662 -3.297 0.384 0.00 0.00 +0.069 C BRANCH 20 21 ATOM 21 C LIG 1 4.515 -3.117 -0.874 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 O LIG 1 5.848 -2.709 -0.571 0.00 0.00 -0.375 OA BRANCH 22 23 ATOM 23 C LIG 1 5.984 -1.310 -0.337 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 8.190 -0.871 0.842 0.00 0.00 +0.125 A ATOM 25 C LIG 1 7.450 -0.968 -0.342 0.00 0.00 +0.020 A ATOM 26 C LIG 1 8.115 -0.770 -1.563 0.00 0.00 +0.009 A ATOM 27 C LIG 1 9.473 -0.446 -1.591 0.00 0.00 +0.001 A ATOM 28 C LIG 1 10.185 -0.316 -0.400 0.00 0.00 +0.004 A ATOM 29 C LIG 1 9.543 -0.524 0.819 0.00 0.00 +0.046 A BRANCH 24 31 ATOM 30 C LIG 1 7.861 -2.373 2.542 0.00 0.00 +0.277 C ATOM 31 O LIG 1 7.573 -1.060 2.053 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 11 32 ATOM 32 C LIG 1 -2.964 1.897 1.442 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -3.807 0.812 1.228 0.00 0.00 -0.290 N ATOM 34 O LIG 1 -2.508 2.207 2.543 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.229 0.044 2.385 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -5.126 0.659 3.431 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -5.635 -0.465 2.584 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -4.348 0.421 -0.084 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -4.129 -1.035 -0.459 0.00 0.00 -0.021 A ATOM 40 C LIG 1 -5.066 -1.752 -1.236 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -6.356 -1.128 -1.689 0.00 0.00 +0.049 C ATOM 42 C LIG 1 -4.771 -3.087 -1.539 0.00 0.00 +0.218 A ATOM 43 N LIG 1 -3.630 -3.715 -1.178 0.00 0.00 -0.221 NA ATOM 44 C LIG 1 -2.737 -2.995 -0.476 0.00 0.00 +0.115 A ATOM 45 C LIG 1 -2.938 -1.680 -0.100 0.00 0.00 +0.025 A BRANCH 42 46 ATOM 46 O LIG 1 -5.716 -3.798 -2.254 0.00 0.00 -0.479 OA ATOM 47 C LIG 1 -5.345 -5.151 -2.497 0.00 0.00 +0.279 C ENDBRANCH 42 46 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 11 32 TORSDOF 14