REMARK Name = BDB000477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.321 1.502 0.097 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.395 1.593 1.200 0.00 0.00 -0.005 A ATOM 3 C LIG 1 1.623 1.083 0.142 0.00 0.00 +0.124 A ATOM 4 C LIG 1 2.213 0.213 -0.775 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.560 -0.146 -0.645 0.00 0.00 +0.014 A ATOM 6 C LIG 1 4.357 0.354 0.396 0.00 0.00 +0.008 A ATOM 7 C LIG 1 3.753 1.228 1.311 0.00 0.00 +0.017 A BRANCH 6 8 ATOM 8 C LIG 1 5.774 -0.064 0.468 0.00 0.00 +0.109 A ATOM 9 S LIG 1 6.854 0.534 1.671 0.00 0.00 -0.075 S ATOM 10 C LIG 1 8.118 -0.408 1.014 0.00 0.00 +0.071 A ATOM 11 C LIG 1 7.669 -1.128 -0.078 0.00 0.00 +0.054 A ATOM 12 N LIG 1 6.330 -0.917 -0.373 0.00 0.00 -0.243 NA BRANCH 11 13 ATOM 13 C LIG 1 8.486 -2.082 -0.938 0.00 0.00 +0.005 C ATOM 14 C LIG 1 7.627 -2.709 -2.056 0.00 0.00 +0.017 C ATOM 15 C LIG 1 9.655 -1.327 -1.601 0.00 0.00 +0.017 C ATOM 16 C LIG 1 9.050 -3.226 -0.073 0.00 0.00 +0.017 C ENDBRANCH 11 13 ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 1.808 2.554 2.213 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 1.248 4.954 2.735 0.00 0.00 +0.004 C ATOM 19 C LIG 1 1.838 3.998 1.710 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.518 0.962 -0.920 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -1.920 1.536 -0.757 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -2.520 1.210 0.610 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -3.858 1.703 0.696 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.888 0.886 0.318 0.00 0.00 +0.121 A ATOM 25 C LIG 1 -4.769 -0.360 -0.298 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -5.928 -1.058 -0.615 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -6.026 -2.384 -1.301 0.00 0.00 +0.036 C ATOM 28 C LIG 1 -7.463 -2.785 -0.947 0.00 0.00 +0.013 C ATOM 29 C LIG 1 -8.271 -1.472 -0.840 0.00 0.00 +0.030 C ATOM 30 C LIG 1 -7.199 -0.535 -0.345 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -7.327 0.709 0.247 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -6.165 1.411 0.581 0.00 0.00 +0.046 A BRANCH 29 33 ATOM 33 C LIG 1 -9.489 -1.645 0.063 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -10.529 -0.582 -0.182 0.00 0.00 +0.305 C ATOM 35 O LIG 1 -10.753 0.348 0.577 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -11.219 -0.756 -1.332 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -10.962 -1.547 -1.842 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13