REMARK Name = BDB006321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.569 4.322 1.656 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.050 3.622 0.496 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.638 2.897 -0.525 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.319 2.400 -1.413 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.041 1.639 -2.541 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.398 1.377 -2.763 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.372 1.849 -1.882 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.557 2.806 -0.943 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.001 2.621 -0.771 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.406 3.552 0.211 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.558 4.130 0.962 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.821 1.578 -2.094 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.130 0.399 -2.740 0.00 0.00 -0.307 N ATOM 14 H LIG 1 3.411 -0.304 -2.834 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.664 2.361 -1.673 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.499 -0.046 -2.876 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 5.830 -1.088 -1.836 0.00 0.00 -0.030 A ATOM 18 C LIG 1 6.079 -0.703 -0.508 0.00 0.00 +0.007 A ATOM 19 C LIG 1 6.358 -1.659 0.469 0.00 0.00 +0.027 A ATOM 20 C LIG 1 6.397 -3.009 0.114 0.00 0.00 +0.088 A ATOM 21 C LIG 1 6.133 -3.413 -1.196 0.00 0.00 +0.027 A ATOM 22 C LIG 1 5.851 -2.451 -2.168 0.00 0.00 +0.007 A BRANCH 20 23 ATOM 23 S LIG 1 6.743 -4.228 1.360 0.00 0.00 -0.006 S ATOM 24 O LIG 1 6.299 -5.513 0.854 0.00 0.00 -0.170 OA ATOM 25 O LIG 1 6.247 -3.716 2.623 0.00 0.00 -0.170 OA ATOM 26 C LIG 1 8.515 -4.248 1.426 0.00 0.00 +0.200 C ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -2.831 2.528 -1.609 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.644 1.460 -0.916 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -3.091 0.219 -0.572 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.869 -0.763 0.049 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.222 -0.536 0.336 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.778 0.700 -0.026 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.002 1.683 -0.646 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.040 -1.569 0.989 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -6.556 -1.433 2.293 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -7.402 -2.410 2.842 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -7.717 -3.552 2.110 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.196 -3.718 0.829 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.370 -2.736 0.274 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -6.255 -0.269 3.146 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -7.074 0.426 3.717 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.932 -0.105 3.306 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -4.844 0.676 3.890 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9