REMARK Name = BDB047301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.770 -1.220 0.971 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.785 -0.321 0.473 0.00 0.00 +0.132 A ATOM 3 C LIG 1 -1.143 0.837 -0.252 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -2.493 0.986 -0.539 0.00 0.00 +0.164 A ATOM 5 O LIG 1 -3.051 2.035 -1.261 0.00 0.00 -0.407 OA ATOM 6 C LIG 1 -4.416 1.719 -1.271 0.00 0.00 +0.421 A ATOM 7 N LIG 1 -4.653 0.555 -0.572 0.00 0.00 -0.274 N ATOM 8 O LIG 1 -5.253 2.412 -1.834 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 -3.445 0.084 -0.113 0.00 0.00 +0.091 A ATOM 10 C LIG 1 -3.124 -1.018 0.645 0.00 0.00 +0.037 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.426 -2.367 1.898 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 12 C LIG 1 -1.064 -1.009 4.025 0.00 0.00 +0.004 C ATOM 13 C LIG 1 -1.850 -2.126 3.351 0.00 0.00 +0.001 C ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 O LIG 1 0.532 -0.558 0.790 0.00 0.00 -0.472 OA BRANCH 14 15 ATOM 15 C LIG 1 1.266 -1.120 -0.315 0.00 0.00 +0.311 C BRANCH 15 16 ATOM 16 C LIG 1 2.655 -0.494 -0.387 0.00 0.00 +0.004 A ATOM 17 C LIG 1 3.281 -0.320 -1.630 0.00 0.00 +0.008 A ATOM 18 C LIG 1 4.557 0.243 -1.714 0.00 0.00 +0.004 A ATOM 19 C LIG 1 5.243 0.642 -0.558 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.622 0.457 0.685 0.00 0.00 +0.004 A ATOM 21 C LIG 1 3.346 -0.107 0.770 0.00 0.00 +0.008 A BRANCH 19 22 ATOM 22 C LIG 1 6.629 1.259 -0.624 0.00 0.00 +0.013 C ATOM 23 C LIG 1 7.651 0.286 -1.218 0.00 0.00 +0.012 C ATOM 24 C LIG 1 6.620 2.580 -1.397 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 15 16 BRANCH 15 25 ATOM 25 C LIG 1 1.376 -2.647 -0.223 0.00 0.00 +0.351 C ATOM 26 O LIG 1 0.992 -3.443 -1.069 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 O LIG 1 1.961 -3.104 0.907 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 1.983 -4.076 0.790 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 15 25 ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 3 29 ATOM 29 C LIG 1 -0.170 1.916 -0.652 0.00 0.00 +0.042 C BRANCH 29 30 ATOM 30 C LIG 1 -0.192 3.135 0.276 0.00 0.00 +0.001 C ATOM 31 C LIG 1 0.362 2.844 1.664 0.00 0.00 +0.004 C ENDBRANCH 29 30 ENDBRANCH 3 29 BRANCH 7 32 ATOM 32 C LIG 1 -5.935 -0.076 -0.410 0.00 0.00 +0.132 C BRANCH 32 33 ATOM 33 C LIG 1 -6.122 -1.162 -1.428 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -6.539 -0.827 -2.838 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -7.504 -1.519 -1.915 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 12