REMARK Name = BDB034020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.806 -2.148 -1.279 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.694 -2.058 -0.236 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.408 -1.580 0.622 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.043 -2.774 -2.313 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.470 -1.306 -1.113 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 2.336 -2.911 -1.236 0.00 0.00 +0.213 C ATOM 7 N LIG 1 1.527 -1.987 -1.867 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.297 -2.198 -2.832 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.346 -3.085 -0.023 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 4.120 -4.673 -1.505 0.00 0.00 +0.013 C ATOM 11 C LIG 1 3.214 -3.677 -2.206 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 0.164 0.087 -1.672 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 1.217 1.087 -1.312 0.00 0.00 +0.082 A ATOM 14 S LIG 1 2.540 1.385 -2.364 0.00 0.00 -0.072 S ATOM 15 C LIG 1 3.141 2.575 -1.274 0.00 0.00 +0.039 A ATOM 16 C LIG 1 2.280 2.663 -0.180 0.00 0.00 +0.078 A ATOM 17 C LIG 1 2.577 3.584 0.842 0.00 0.00 +0.029 A ATOM 18 C LIG 1 3.721 4.386 0.746 0.00 0.00 +0.006 A ATOM 19 C LIG 1 4.584 4.291 -0.352 0.00 0.00 -0.044 A ATOM 20 C LIG 1 4.292 3.376 -1.381 0.00 0.00 +0.021 A ATOM 21 N LIG 1 1.186 1.816 -0.217 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 5.813 5.184 -0.419 0.00 0.00 +0.013 C ATOM 23 C LIG 1 5.702 6.193 -1.565 0.00 0.00 +0.012 C ATOM 24 C LIG 1 7.106 4.370 -0.534 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 -3.020 -2.672 -0.243 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -2.926 -4.199 0.024 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -2.197 -4.547 1.341 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -2.569 -5.923 1.903 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.946 -6.905 0.804 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.151 -6.421 -0.004 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.291 -4.896 -0.041 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.994 -1.924 0.708 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 N LIG 1 -3.998 -0.476 0.514 0.00 0.00 -0.298 N ATOM 34 H LIG 1 -4.378 -0.136 -0.357 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.991 0.292 1.041 0.00 0.00 +0.300 C ATOM 36 N LIG 1 -3.089 1.597 0.639 0.00 0.00 -0.296 N ATOM 37 H LIG 1 -4.035 1.920 0.493 0.00 0.00 +0.151 HD ATOM 38 O LIG 1 -2.092 -0.159 1.739 0.00 0.00 -0.253 OA BRANCH 36 39 ATOM 39 C LIG 1 -2.118 2.588 1.106 0.00 0.00 +0.077 C ATOM 40 C LIG 1 -2.429 3.016 2.547 0.00 0.00 +0.037 C ATOM 41 C LIG 1 -1.824 4.381 2.847 0.00 0.00 +0.082 C ATOM 42 N LIG 1 -2.332 5.443 1.978 0.00 0.00 -0.316 NA ATOM 43 H LIG 1 -3.062 5.972 2.455 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -2.834 4.975 0.685 0.00 0.00 +0.082 C ATOM 45 C LIG 1 -2.049 3.784 0.147 0.00 0.00 +0.037 C ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 11