REMARK Name = BDB061114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.601 -1.093 0.667 0.00 0.00 +0.001 A ATOM 2 C LIG 1 0.154 -0.732 1.802 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.565 -0.780 1.780 0.00 0.00 +0.000 A ATOM 4 C LIG 1 2.570 -0.489 2.742 0.00 0.00 +0.027 A ATOM 5 C LIG 1 3.792 -0.728 2.157 0.00 0.00 +0.087 A ATOM 6 N LIG 1 3.568 -1.142 0.868 0.00 0.00 -0.347 N ATOM 7 C LIG 1 2.212 -1.196 0.616 0.00 0.00 +0.049 A ATOM 8 C LIG 1 1.496 -1.574 -0.528 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.097 -1.516 -0.476 0.00 0.00 +0.012 A ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -4.179 -0.134 1.315 0.00 0.00 +0.124 A ATOM 11 N LIG 1 -4.812 -1.061 0.592 0.00 0.00 -0.206 NA ATOM 12 C LIG 1 -4.036 -1.926 -0.065 0.00 0.00 +0.208 A ATOM 13 N LIG 1 -2.699 -1.984 -0.070 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 -2.079 -1.043 0.671 0.00 0.00 +0.077 A ATOM 15 C LIG 1 -2.796 -0.088 1.377 0.00 0.00 +0.072 A BRANCH 12 16 ATOM 16 S LIG 1 -4.858 -3.193 -1.007 0.00 0.00 +0.022 S ATOM 17 O LIG 1 -6.484 -2.853 -1.096 0.00 0.00 -0.154 OA ATOM 18 C LIG 1 -4.130 -2.783 -2.608 0.00 0.00 +0.115 C ENDBRANCH 12 16 BRANCH 10 19 ATOM 19 N LIG 1 -4.902 0.856 2.004 0.00 0.00 -0.329 N ATOM 20 H LIG 1 -4.603 0.869 2.975 0.00 0.00 +0.147 HD BRANCH 19 21 ATOM 21 C LIG 1 -6.362 0.778 1.898 0.00 0.00 +0.102 C BRANCH 21 23 ATOM 22 C LIG 1 -6.583 2.874 0.477 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -6.879 1.385 0.592 0.00 0.00 +0.015 C ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 10 19 ENDBRANCH 1 14 BRANCH 6 24 ATOM 24 C LIG 1 4.619 -1.509 -0.066 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 4.909 -0.455 -1.137 0.00 0.00 +0.037 C BRANCH 25 26 ATOM 26 C LIG 1 5.453 0.853 -0.547 0.00 0.00 +0.085 C BRANCH 26 27 ATOM 27 N LIG 1 5.760 1.853 -1.585 0.00 0.00 -0.308 NA ATOM 28 C LIG 1 5.925 3.175 -0.973 0.00 0.00 +0.104 C ATOM 29 C LIG 1 6.966 1.513 -2.343 0.00 0.00 +0.104 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 9