REMARK Name = BDB010910 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.287 0.507 0.694 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.498 -0.148 0.606 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -2.356 0.807 0.080 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -3.644 0.589 -0.225 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -4.032 -0.659 0.032 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -3.295 -1.662 0.561 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -1.738 2.008 -0.067 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 -2.003 -1.415 0.880 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -0.494 1.839 0.345 0.00 0.00 +0.146 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.437 -1.011 -0.277 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.870 -2.256 -0.015 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.340 -3.012 0.386 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.157 -2.306 -0.380 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.889 -3.277 -0.288 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.516 -1.077 -0.875 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.349 -0.249 -0.788 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.288 -2.510 1.516 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.935 -3.654 0.783 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -0.260 -4.708 1.399 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 0.190 -6.086 0.473 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.058 -4.650 2.753 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.309 -3.533 3.502 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -0.982 -2.474 2.888 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 1.000 -0.055 1.073 0.00 0.00 +0.127 C BRANCH 24 29 ATOM 25 C LIG 1 4.325 -0.222 -2.594 0.00 0.00 +0.007 C ATOM 26 C LIG 1 3.832 -1.526 -1.959 0.00 0.00 -0.014 C ATOM 27 C LIG 1 2.328 -1.741 -2.207 0.00 0.00 +0.003 C ATOM 28 C LIG 1 1.451 -1.544 -0.967 0.00 0.00 +0.005 C ATOM 29 C LIG 1 1.929 -0.362 -0.119 0.00 0.00 +0.009 C ATOM 30 C LIG 1 3.366 -0.603 0.386 0.00 0.00 +0.005 C ATOM 31 C LIG 1 4.171 -1.586 -0.468 0.00 0.00 +0.003 C ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 9 32 ATOM 32 C LIG 1 0.568 2.908 0.466 0.00 0.00 +0.210 C BRANCH 32 33 ATOM 33 C LIG 1 0.280 4.226 -0.235 0.00 0.00 -0.012 A ATOM 34 C LIG 1 -0.910 4.941 -0.019 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.132 6.168 -0.648 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.165 6.704 -1.494 0.00 0.00 +0.000 A ATOM 37 C LIG 1 1.025 6.014 -1.713 0.00 0.00 +0.000 A ATOM 38 C LIG 1 1.248 4.786 -1.087 0.00 0.00 +0.006 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 O LIG 1 0.758 3.126 1.867 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 0.429 4.021 2.060 0.00 0.00 +0.211 HD ENDBRANCH 32 39 ENDBRANCH 9 32 TORSDOF 7