REMARK Name = BDB002712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.179 -0.620 -1.053 0.00 0.00 -0.100 S ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.452 1.237 2.013 0.00 0.00 +0.065 C ATOM 3 C LIG 1 -3.154 0.374 0.823 0.00 0.00 +0.040 A ATOM 4 N LIG 1 -1.860 0.257 0.449 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 -1.559 -0.517 -0.624 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -2.539 -1.196 -1.355 0.00 0.00 +0.086 A ATOM 7 C LIG 1 -3.885 -1.067 -0.958 0.00 0.00 -0.029 A ATOM 8 C LIG 1 -4.999 -1.765 -1.692 0.00 0.00 +0.045 C ATOM 9 C LIG 1 -4.185 -0.267 0.149 0.00 0.00 +0.027 A BRANCH 6 10 ATOM 10 C LIG 1 -2.196 -2.009 -2.487 0.00 0.00 +0.102 C ATOM 11 N LIG 1 -1.967 -2.677 -3.408 0.00 0.00 -0.191 NA ENDBRANCH 6 10 ENDBRANCH 1 5 BRANCH 1 12 ATOM 12 C LIG 1 0.912 0.446 0.231 0.00 0.00 +0.111 C BRANCH 12 13 ATOM 13 C LIG 1 2.414 0.521 0.076 0.00 0.00 -0.037 A ATOM 14 C LIG 1 3.242 -0.414 0.719 0.00 0.00 +0.007 A ATOM 15 C LIG 1 4.630 -0.359 0.566 0.00 0.00 +0.033 A ATOM 16 C LIG 1 5.196 0.636 -0.240 0.00 0.00 +0.126 A ATOM 17 C LIG 1 4.383 1.571 -0.895 0.00 0.00 +0.033 A ATOM 18 C LIG 1 2.997 1.507 -0.736 0.00 0.00 +0.007 A BRANCH 16 19 ATOM 19 N LIG 1 6.653 0.700 -0.403 0.00 0.00 +0.056 N ATOM 20 O LIG 1 7.116 1.596 -1.124 0.00 0.00 -0.126 OA ATOM 21 O LIG 1 7.338 -0.144 0.194 0.00 0.00 -0.126 OA ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 1 12 TORSDOF 5