REMARK Name = BDB032971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.114 -0.055 0.593 0.00 0.00 +0.252 C ATOM 2 N LIG 1 0.748 0.116 -0.461 0.00 0.00 -0.261 N ATOM 3 H LIG 1 0.391 0.363 -1.374 0.00 0.00 +0.157 HD ATOM 4 O LIG 1 0.134 -0.301 1.764 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -1.467 -2.109 -1.062 0.00 0.00 +0.044 C ATOM 6 C LIG 1 -2.187 -0.896 -0.540 0.00 0.00 -0.036 A ATOM 7 C LIG 1 -1.539 0.091 0.230 0.00 0.00 +0.070 A ATOM 8 C LIG 1 -2.273 1.175 0.727 0.00 0.00 +0.139 A ATOM 9 C LIG 1 -3.640 1.314 0.457 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -4.276 0.354 -0.326 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -3.556 -0.737 -0.823 0.00 0.00 +0.004 A BRANCH 8 12 ATOM 12 N LIG 1 -1.618 2.225 1.486 0.00 0.00 +0.057 N ATOM 13 O LIG 1 -2.147 2.568 2.551 0.00 0.00 -0.126 OA ATOM 14 O LIG 1 -0.621 2.749 0.971 0.00 0.00 -0.126 OA ENDBRANCH 8 12 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 C LIG 1 2.117 0.059 -0.417 0.00 0.00 +0.167 A ATOM 16 S LIG 1 2.991 -0.291 1.006 0.00 0.00 -0.028 S ATOM 17 C LIG 1 4.436 -0.138 0.129 0.00 0.00 +0.185 A ATOM 18 C LIG 1 4.178 0.161 -1.187 0.00 0.00 +0.153 A ATOM 19 N LIG 1 2.832 0.266 -1.500 0.00 0.00 -0.231 NA BRANCH 17 20 ATOM 20 N LIG 1 5.716 -0.312 0.735 0.00 0.00 +0.065 N ATOM 21 O LIG 1 6.695 -0.159 -0.007 0.00 0.00 -0.126 OA ATOM 22 O LIG 1 5.764 -0.606 1.935 0.00 0.00 -0.126 OA ENDBRANCH 17 20 ENDBRANCH 2 15 TORSDOF 4