REMARK Name = BDB036649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.508 -2.260 0.145 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.236 -1.045 0.038 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.096 -0.253 -1.109 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.206 -0.700 -2.084 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.454 -1.859 -2.002 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.698 -1.848 -3.206 0.00 0.00 +0.188 A ATOM 7 N LIG 1 1.015 -0.798 -3.973 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.949 -0.074 -3.260 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.624 -2.674 -0.867 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.994 -4.162 1.499 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.756 -2.976 1.299 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.077 -0.683 1.123 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.184 -1.488 1.746 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.543 0.534 1.488 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.470 0.632 2.497 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.890 -0.125 3.022 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.842 1.891 2.787 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.125 2.619 1.931 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.294 1.835 1.109 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 5.183 4.167 1.883 0.00 0.00 +0.040 C ATOM 21 C LIG 1 6.525 4.853 1.869 0.00 0.00 +0.010 C ATOM 22 C LIG 1 5.675 4.850 0.632 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.271 -2.728 -3.680 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.684 -2.438 -4.565 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.427 -3.463 -2.709 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.754 -4.515 -1.976 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.545 -3.798 -3.570 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.982 -2.183 -1.607 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.983 -2.371 -0.223 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.338 -1.323 0.630 0.00 0.00 +0.053 A ATOM 31 C LIG 1 -2.741 -0.084 0.116 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -2.801 0.073 -1.279 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -2.423 -0.961 -2.147 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -1.578 -3.532 0.376 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.698 -4.389 0.614 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 -3.133 1.042 1.076 0.00 0.00 +0.084 C ATOM 37 C LIG 1 -2.341 2.328 0.767 0.00 0.00 +0.029 C BRANCH 36 38 ATOM 38 N LIG 1 -4.598 1.103 1.183 0.00 0.00 -0.290 NA ATOM 39 C LIG 1 -5.278 1.974 0.201 0.00 0.00 +0.123 C ATOM 40 C LIG 1 -6.236 2.410 1.336 0.00 0.00 +0.194 C ATOM 41 F LIG 1 -6.587 3.717 1.359 0.00 0.00 -0.243 F ATOM 42 C LIG 1 -5.072 1.992 2.268 0.00 0.00 +0.123 C ENDBRANCH 36 38 ENDBRANCH 31 36 BRANCH 33 43 ATOM 43 O LIG 1 -2.444 -0.849 -3.513 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.901 0.373 -4.083 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 11