REMARK Name = BDB033949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.204 2.716 -1.021 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.157 4.927 -2.161 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -1.814 3.999 -1.392 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -2.808 4.099 -1.197 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.006 4.788 -2.520 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -1.265 7.157 -3.329 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -2.015 6.129 -2.502 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -2.371 1.804 -0.583 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.057 0.471 -0.440 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -1.061 0.247 -0.404 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -3.503 2.253 -0.383 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.954 -0.462 0.244 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -2.742 -1.881 -0.319 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -3.746 -2.894 0.175 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -5.071 -2.860 -0.282 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.004 -3.787 0.184 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.623 -4.755 1.110 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.308 -4.800 1.570 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.373 -3.874 1.104 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -2.732 -0.423 1.785 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -2.725 0.932 2.352 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -3.493 1.466 1.935 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -2.918 0.880 3.351 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 -0.178 2.889 0.109 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 0.870 1.810 0.111 0.00 0.00 +0.082 A ATOM 26 S LIG 1 2.463 2.164 0.648 0.00 0.00 -0.072 S ATOM 27 C LIG 1 2.929 0.534 0.356 0.00 0.00 +0.039 A ATOM 28 C LIG 1 1.830 -0.172 -0.124 0.00 0.00 +0.078 A ATOM 29 C LIG 1 1.990 -1.534 -0.429 0.00 0.00 +0.029 A ATOM 30 C LIG 1 3.237 -2.152 -0.248 0.00 0.00 +0.006 A ATOM 31 C LIG 1 4.348 -1.447 0.235 0.00 0.00 -0.041 A ATOM 32 C LIG 1 4.182 -0.078 0.541 0.00 0.00 +0.021 A ATOM 33 N LIG 1 0.660 0.561 -0.253 0.00 0.00 -0.244 NA BRANCH 31 34 ATOM 34 C LIG 1 5.726 -2.109 0.437 0.00 0.00 -0.013 C ATOM 35 C LIG 1 5.759 -3.610 0.069 0.00 0.00 +0.015 C ATOM 36 C LIG 1 6.776 -1.400 -0.446 0.00 0.00 +0.015 C ATOM 37 C LIG 1 6.146 -1.995 1.918 0.00 0.00 +0.015 C ENDBRANCH 31 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11