REMARK Name = BDB046366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.974 -0.378 0.604 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.075 0.493 0.959 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -0.137 1.768 0.388 0.00 0.00 +0.049 A ATOM 4 C LIG 1 0.830 2.180 -0.532 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.874 1.327 -0.876 0.00 0.00 +0.129 A ATOM 6 C LIG 1 1.936 0.044 -0.329 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.066 -1.777 1.171 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 0.289 -4.165 0.967 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.210 -2.766 0.378 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 -0.973 0.004 1.871 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.159 0.762 2.104 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 -3.060 -0.028 3.052 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 -3.554 -1.337 2.435 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 -4.307 -1.105 1.244 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.646 -0.849 1.339 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -6.289 -0.692 0.105 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -7.664 -0.416 0.022 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -8.386 -0.299 1.218 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -7.752 -0.453 2.452 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -6.384 -0.728 2.513 0.00 0.00 +0.045 A BRANCH 17 21 ATOM 21 C LIG 1 -8.338 -0.258 -1.271 0.00 0.00 +0.084 A ATOM 22 C LIG 1 -9.241 0.664 -1.643 0.00 0.00 +0.208 A ATOM 23 N LIG 1 -9.685 0.533 -2.922 0.00 0.00 -0.287 N ATOM 24 H LIG 1 -10.366 1.123 -3.371 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 -9.154 -0.519 -3.630 0.00 0.00 +0.291 A ATOM 26 O LIG 1 -9.415 -0.822 -4.781 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 -8.018 -1.370 -2.582 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 -9.725 1.683 -0.885 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 -10.273 2.240 -1.458 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 2.770 1.784 -1.815 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 4.106 1.563 -1.578 0.00 0.00 +0.128 A ATOM 32 C LIG 1 4.873 1.108 -2.645 0.00 0.00 +0.046 A ATOM 33 C LIG 1 6.245 0.894 -2.477 0.00 0.00 +0.008 A ATOM 34 C LIG 1 6.885 1.143 -1.246 0.00 0.00 -0.042 A ATOM 35 C LIG 1 6.089 1.626 -0.192 0.00 0.00 +0.008 A ATOM 36 C LIG 1 4.715 1.842 -0.357 0.00 0.00 +0.046 A BRANCH 34 37 ATOM 37 C LIG 1 8.396 0.894 -1.098 0.00 0.00 -0.013 C ATOM 38 C LIG 1 9.168 1.794 -2.087 0.00 0.00 +0.015 C ATOM 39 C LIG 1 8.713 -0.586 -1.405 0.00 0.00 +0.015 C ATOM 40 C LIG 1 8.944 1.193 0.316 0.00 0.00 +0.015 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13