REMARK Name = BDB032840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.628 0.994 0.118 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -0.507 1.545 -0.518 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.620 2.833 -1.075 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.809 3.559 -0.973 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -2.909 3.008 -0.321 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.823 1.727 0.222 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -2.614 -2.599 0.650 0.00 0.00 +0.128 C ATOM 8 N LIG 1 -2.491 -1.252 0.151 0.00 0.00 -0.314 N ATOM 9 H LIG 1 -3.097 -0.960 -0.607 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.616 -0.354 0.710 0.00 0.00 +0.245 C ATOM 11 O LIG 1 -0.853 -0.589 1.639 0.00 0.00 -0.270 OA ENDBRANCH 1 10 BRANCH 2 12 ATOM 12 C LIG 1 0.796 0.848 -0.733 0.00 0.00 +0.250 C ATOM 13 N LIG 1 1.274 0.099 0.313 0.00 0.00 -0.261 N ATOM 14 H LIG 1 0.722 -0.044 1.157 0.00 0.00 +0.157 HD ATOM 15 O LIG 1 1.350 1.033 -1.812 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 2.462 -0.576 0.256 0.00 0.00 +0.167 A ATOM 17 S LIG 1 2.803 -1.495 1.657 0.00 0.00 -0.030 S ATOM 18 C LIG 1 4.264 -1.996 0.939 0.00 0.00 +0.166 A ATOM 19 C LIG 1 4.399 -1.433 -0.310 0.00 0.00 +0.152 A ATOM 20 N LIG 1 3.356 -0.612 -0.700 0.00 0.00 -0.231 NA BRANCH 18 21 ATOM 21 N LIG 1 5.211 -2.901 1.605 0.00 0.00 -0.022 NA ATOM 22 O LIG 1 6.223 -3.168 0.947 0.00 0.00 -0.143 OA ENDBRANCH 18 21 ENDBRANCH 13 16 ENDBRANCH 2 12 TORSDOF 4