REMARK Name = BDB034024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.275 0.057 -2.166 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.600 -0.575 -1.148 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.393 -0.350 -1.050 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.505 0.084 -2.234 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.385 0.756 -3.215 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -0.679 1.132 -5.658 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -1.215 0.895 -4.417 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -2.208 0.701 -4.311 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 0.521 1.304 -5.841 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -1.114 1.440 -8.121 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -1.721 1.166 -6.757 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 0.092 2.124 -2.708 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 1.127 2.042 -1.623 0.00 0.00 +0.082 A ATOM 14 S LIG 1 1.654 3.481 -0.845 0.00 0.00 -0.072 S ATOM 15 C LIG 1 2.693 2.558 0.171 0.00 0.00 +0.039 A ATOM 16 C LIG 1 2.572 1.210 -0.162 0.00 0.00 +0.078 A ATOM 17 C LIG 1 3.341 0.267 0.543 0.00 0.00 +0.029 A ATOM 18 C LIG 1 4.205 0.693 1.559 0.00 0.00 +0.006 A ATOM 19 C LIG 1 4.317 2.047 1.896 0.00 0.00 -0.044 A ATOM 20 C LIG 1 3.554 2.997 1.192 0.00 0.00 +0.021 A ATOM 21 N LIG 1 1.668 0.927 -1.176 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 5.248 2.515 3.003 0.00 0.00 +0.013 C ATOM 23 C LIG 1 4.872 1.902 4.356 0.00 0.00 +0.012 C ATOM 24 C LIG 1 6.713 2.227 2.662 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.284 -1.131 0.023 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -0.370 -2.203 0.694 0.00 0.00 +0.011 C ATOM 27 C LIG 1 0.006 -3.341 -0.282 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -1.166 -4.273 -0.589 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.785 -4.840 0.686 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.149 -3.745 1.684 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -0.957 -2.833 1.970 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -1.674 0.024 0.982 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 N LIG 1 -2.854 -0.260 1.772 0.00 0.00 -0.307 N ATOM 34 H LIG 1 -3.668 -0.668 1.315 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -3.100 0.363 2.975 0.00 0.00 +0.281 C ATOM 36 O LIG 1 -2.279 1.074 3.547 0.00 0.00 -0.267 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.416 0.109 3.508 0.00 0.00 +0.216 A ATOM 38 N LIG 1 -4.903 0.607 4.685 0.00 0.00 -0.324 N ATOM 39 H LIG 1 -4.401 1.210 5.322 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -6.170 0.127 4.801 0.00 0.00 +0.222 A ATOM 41 N LIG 1 -6.453 -0.623 3.760 0.00 0.00 -0.138 NA ATOM 42 N LIG 1 -5.346 -0.636 2.940 0.00 0.00 -0.125 NA ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 11