REMARK Name = BDB008964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.148 0.749 1.556 0.00 0.00 +0.070 A ATOM 2 C LIG 1 -2.031 0.359 0.409 0.00 0.00 -0.016 A ATOM 3 C LIG 1 -2.026 -1.042 -0.134 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.758 -1.183 -1.472 0.00 0.00 +0.005 C ATOM 5 C LIG 1 -4.065 -0.402 -1.472 0.00 0.00 +0.005 C ATOM 6 C LIG 1 -3.813 1.083 -1.204 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.831 1.319 -0.089 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -2.790 2.692 0.472 0.00 0.00 +0.268 A ATOM 9 O LIG 1 -3.484 3.596 0.020 0.00 0.00 -0.266 OA ATOM 10 N LIG 1 -1.938 2.881 1.526 0.00 0.00 -0.243 N ATOM 11 H LIG 1 -1.889 3.813 1.923 0.00 0.00 +0.192 HD ATOM 12 N LIG 1 -1.125 1.941 2.075 0.00 0.00 -0.175 NA ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -0.227 -0.290 2.191 0.00 0.00 +0.100 C BRANCH 13 16 ATOM 14 C LIG 1 3.281 0.007 0.395 0.00 0.00 +0.096 A ATOM 15 S LIG 1 2.137 0.912 1.291 0.00 0.00 -0.086 S ATOM 16 C LIG 1 1.068 -0.419 1.439 0.00 0.00 -0.004 A ATOM 17 C LIG 1 1.596 -1.548 0.843 0.00 0.00 +0.012 A ATOM 18 C LIG 1 2.860 -1.301 0.233 0.00 0.00 +0.023 A BRANCH 14 19 ATOM 19 C LIG 1 4.498 0.651 -0.067 0.00 0.00 +0.346 C ATOM 20 O LIG 1 4.823 1.819 0.115 0.00 0.00 -0.244 OA BRANCH 19 22 ATOM 21 C LIG 1 6.485 0.288 -1.258 0.00 0.00 +0.280 C ATOM 22 O LIG 1 5.260 -0.250 -0.758 0.00 0.00 -0.464 OA ENDBRANCH 19 22 ENDBRANCH 14 19 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 4