REMARK Name = BDB003047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.142 1.554 0.326 0.00 0.00 -0.272 NA ATOM 2 C LIG 1 -2.535 0.518 0.804 0.00 0.00 +0.113 C ATOM 3 N LIG 1 -3.146 -0.733 0.799 0.00 0.00 -0.310 N ATOM 4 C LIG 1 -2.386 -1.914 1.230 0.00 0.00 +0.180 C ATOM 5 C LIG 1 -0.934 -1.809 0.761 0.00 0.00 +0.131 A ATOM 6 N LIG 1 -0.319 -2.873 0.342 0.00 0.00 -0.225 NA ATOM 7 C LIG 1 0.946 -2.659 -0.097 0.00 0.00 +0.116 A ATOM 8 C LIG 1 1.623 -1.458 -0.128 0.00 0.00 +0.080 A ATOM 9 C LIG 1 0.933 -0.284 0.381 0.00 0.00 +0.263 A ATOM 10 O LIG 1 1.462 0.821 0.457 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 2.950 -1.595 -0.661 0.00 0.00 +0.004 A ATOM 12 C LIG 1 3.211 -2.907 -1.013 0.00 0.00 +0.056 A ATOM 13 S LIG 1 1.890 -3.945 -0.700 0.00 0.00 -0.076 S ATOM 14 N LIG 1 -0.369 -0.535 0.802 0.00 0.00 -0.288 N ATOM 15 C LIG 1 -1.128 0.542 1.426 0.00 0.00 +0.197 C ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 3.963 -0.569 -0.868 0.00 0.00 -0.017 A ATOM 17 C LIG 1 5.204 -0.658 -0.223 0.00 0.00 +0.008 A ATOM 18 C LIG 1 6.180 0.318 -0.435 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.922 1.387 -1.292 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.690 1.483 -1.936 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.712 0.508 -1.726 0.00 0.00 +0.008 A ENDBRANCH 11 16 BRANCH 1 23 ATOM 22 C LIG 1 -3.452 3.876 -0.249 0.00 0.00 +0.029 C ATOM 23 C LIG 1 -2.489 2.857 0.337 0.00 0.00 +0.140 C ENDBRANCH 1 23 BRANCH 3 24 ATOM 24 C LIG 1 -4.436 -0.963 0.158 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -4.264 -1.194 -1.335 0.00 0.00 +0.024 C ENDBRANCH 3 24 TORSDOF 3