REMARK Name = BDB033946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.694 2.943 -0.749 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.591 4.860 0.176 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.032 3.617 0.328 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -0.010 3.175 1.244 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.563 5.473 -0.885 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 1.873 6.744 1.250 0.00 0.00 +0.013 C ATOM 7 C LIG 1 1.243 5.376 1.442 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.558 1.837 -0.114 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.398 1.185 -0.984 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -2.676 1.648 -1.845 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.500 1.577 1.089 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.300 0.114 -0.554 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -2.516 -1.167 -0.194 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -3.381 -2.255 0.397 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -3.868 -2.134 1.706 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.680 -3.129 2.252 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.011 -4.252 1.497 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.528 -4.384 0.196 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.716 -3.390 -0.352 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -4.329 -0.154 -1.682 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -4.871 1.104 -2.228 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 -5.583 0.875 -2.923 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -5.365 1.596 -1.482 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 0.225 2.407 -1.856 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 1.083 1.263 -1.401 0.00 0.00 +0.082 A ATOM 26 S LIG 1 2.665 1.537 -0.793 0.00 0.00 -0.072 S ATOM 27 C LIG 1 2.853 -0.153 -0.520 0.00 0.00 +0.039 A ATOM 28 C LIG 1 1.694 -0.809 -0.929 0.00 0.00 +0.078 A ATOM 29 C LIG 1 1.625 -2.208 -0.792 0.00 0.00 +0.029 A ATOM 30 C LIG 1 2.711 -2.910 -0.253 0.00 0.00 +0.006 A ATOM 31 C LIG 1 3.874 -2.245 0.154 0.00 0.00 -0.044 A ATOM 32 C LIG 1 3.950 -0.847 0.020 0.00 0.00 +0.021 A ATOM 33 N LIG 1 0.700 0.006 -1.445 0.00 0.00 -0.244 NA BRANCH 31 34 ATOM 34 C LIG 1 5.029 -3.045 0.735 0.00 0.00 +0.013 C ATOM 35 C LIG 1 6.290 -2.917 -0.124 0.00 0.00 +0.012 C ATOM 36 C LIG 1 5.315 -2.647 2.185 0.00 0.00 +0.012 C ENDBRANCH 31 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11