REMARK Name = BDB005697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.768 -1.150 1.066 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.434 -0.536 0.738 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.313 -1.529 0.328 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.499 -2.653 0.217 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.994 -3.854 -0.289 0.00 0.00 +0.061 A ATOM 6 C LIG 1 2.327 -3.848 -0.651 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.141 -2.776 -0.501 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.675 -1.607 0.016 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -0.757 -2.404 0.686 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.977 -5.051 -1.225 0.00 0.00 +0.201 A ATOM 11 N LIG 1 2.356 -6.243 -1.256 0.00 0.00 -0.270 N ATOM 12 H LIG 1 1.456 -6.522 -0.910 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 3.212 -7.111 -1.816 0.00 0.00 +0.440 A ATOM 14 O LIG 1 2.998 -8.300 -1.995 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.360 -6.443 -2.147 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.165 -5.088 -1.736 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 3.678 -0.577 0.243 0.00 0.00 +0.022 A ATOM 18 C LIG 1 3.933 -0.051 1.517 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.907 0.931 1.682 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 5.205 1.605 3.232 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 5.614 1.357 0.571 0.00 0.00 +0.130 A ATOM 22 N LIG 1 5.419 0.863 -0.673 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 4.476 -0.105 -0.800 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.751 0.339 1.116 0.00 0.00 +0.082 C ATOM 25 N LIG 1 -1.776 -0.562 1.758 0.00 0.00 -0.297 N ATOM 26 C LIG 1 -1.551 -0.218 3.160 0.00 0.00 +0.108 C ATOM 27 C LIG 1 -2.715 0.689 3.521 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -3.022 1.396 2.211 0.00 0.00 +0.024 C BRANCH 24 30 ATOM 29 C LIG 1 -4.843 -1.095 1.662 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -4.023 -0.393 0.566 0.00 0.00 -0.019 C ATOM 31 C LIG 1 -4.938 0.635 -0.141 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -3.642 -1.446 -0.496 0.00 0.00 +0.012 C ENDBRANCH 24 30 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 0.696 0.892 0.771 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.020 1.539 -0.595 0.00 0.00 +0.009 C ATOM 35 C LIG 1 1.545 2.971 -0.361 0.00 0.00 +0.005 C ATOM 36 C LIG 1 1.366 3.843 -1.598 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -0.122 4.029 -1.941 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -0.282 4.382 -3.420 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -0.972 2.802 -1.560 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -0.159 1.511 -1.589 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6