REMARK Name = BDB033952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.118 2.400 0.590 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.723 3.856 1.407 0.00 0.00 +0.213 C ATOM 3 N LIG 1 1.102 2.633 1.364 0.00 0.00 -0.304 N ATOM 4 H LIG 1 1.384 1.888 1.998 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.335 4.819 0.756 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 3.611 5.233 2.350 0.00 0.00 +0.013 C ATOM 7 C LIG 1 2.929 3.877 2.324 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -0.784 1.119 1.137 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.053 0.869 0.662 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -2.316 1.269 -0.231 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.231 0.411 1.980 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.761 -0.378 0.987 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -4.282 -0.138 0.887 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -5.119 -1.273 1.425 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -5.210 -1.499 2.806 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.976 -2.555 3.301 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.659 -3.394 2.422 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.576 -3.178 1.048 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.810 -2.123 0.551 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -2.272 -1.518 0.061 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -2.317 -1.140 -1.363 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -2.177 -1.984 -1.919 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -1.466 -0.589 -1.551 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.124 2.358 -0.924 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 0.965 1.193 -1.351 0.00 0.00 +0.081 A ATOM 26 S LIG 1 2.664 1.360 -1.525 0.00 0.00 -0.072 S ATOM 27 C LIG 1 2.776 -0.288 -1.981 0.00 0.00 +0.042 A ATOM 28 C LIG 1 1.514 -0.860 -1.985 0.00 0.00 +0.053 A ATOM 29 C LIG 1 1.167 -2.262 -2.345 0.00 0.00 +0.067 C ATOM 30 N LIG 1 0.479 0.003 -1.638 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 4.081 -0.869 -2.279 0.00 0.00 -0.009 A ATOM 32 C LIG 1 4.769 -0.517 -3.451 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.014 -1.083 -3.734 0.00 0.00 +0.039 A ATOM 34 C LIG 1 6.569 -1.998 -2.847 0.00 0.00 +0.123 A ATOM 35 F LIG 1 7.763 -2.539 -3.119 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.903 -2.360 -1.682 0.00 0.00 +0.039 A ATOM 37 C LIG 1 4.657 -1.796 -1.397 0.00 0.00 +0.012 A ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11