REMARK Name = BDB036354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.606 0.523 1.175 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.237 1.838 1.548 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.963 2.412 1.121 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.119 3.751 1.617 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.062 4.160 2.393 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.818 1.647 0.291 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.504 0.331 -0.093 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.126 2.951 2.534 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.294 -0.202 0.359 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.921 -0.126 1.572 0.00 0.00 +0.121 C BRANCH 10 20 ATOM 11 C LIG 1 4.107 0.675 -1.518 0.00 0.00 +0.187 C ATOM 12 O LIG 1 5.473 0.365 -1.177 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 5.651 -0.842 -0.577 0.00 0.00 +0.144 A ATOM 14 C LIG 1 5.145 -1.128 0.695 0.00 0.00 +0.103 A ATOM 15 N LIG 1 5.337 -2.335 1.296 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 6.071 -3.228 0.613 0.00 0.00 +0.213 A ATOM 17 C LIG 1 6.638 -3.024 -0.627 0.00 0.00 +0.070 A ATOM 18 C LIG 1 4.346 -0.086 1.469 0.00 0.00 +0.107 C ATOM 19 C LIG 1 5.211 1.116 1.870 0.00 0.00 +0.031 C ATOM 20 N LIG 1 3.087 0.395 0.831 0.00 0.00 -0.286 NA ATOM 21 C LIG 1 6.425 -1.793 -1.233 0.00 0.00 +0.053 A ATOM 22 C LIG 1 2.994 0.078 -0.611 0.00 0.00 +0.130 C BRANCH 11 24 ATOM 23 C LIG 1 4.940 2.823 -2.609 0.00 0.00 +0.007 C ATOM 24 C LIG 1 3.976 2.208 -1.602 0.00 0.00 +0.042 C ENDBRANCH 11 24 BRANCH 16 25 ATOM 25 O LIG 1 6.238 -4.408 1.258 0.00 0.00 -0.492 OA ATOM 26 H LIG 1 5.751 -4.217 2.079 0.00 0.00 +0.294 HD ENDBRANCH 16 25 ENDBRANCH 10 20 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.452 -0.420 -1.036 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.927 -0.361 -0.587 0.00 0.00 -0.035 A ATOM 29 C LIG 1 -4.424 -0.951 0.603 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -3.578 -1.735 1.563 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.796 -0.841 0.834 0.00 0.00 +0.068 A ATOM 32 N LIG 1 -6.545 -1.350 1.931 0.00 0.00 -0.262 N ATOM 33 H LIG 1 -6.127 -1.020 2.801 0.00 0.00 +0.168 HD ATOM 34 N LIG 1 -7.899 -0.881 1.759 0.00 0.00 -0.161 NA ATOM 35 H LIG 1 -8.523 -1.697 1.761 0.00 0.00 +0.168 HD ATOM 36 N LIG 1 -7.979 -0.267 0.460 0.00 0.00 -0.252 N ATOM 37 C LIG 1 -8.806 0.922 0.311 0.00 0.00 +0.151 C ATOM 38 C LIG 1 -6.670 -0.183 -0.041 0.00 0.00 +0.068 A ATOM 39 C LIG 1 -6.196 0.408 -1.190 0.00 0.00 +0.026 A ATOM 40 C LIG 1 -4.828 0.316 -1.458 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 C LIG 1 -2.103 -1.880 -1.400 0.00 0.00 +0.133 C BRANCH 41 42 ATOM 42 C LIG 1 -0.971 -1.988 -2.395 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -0.326 -1.059 -2.852 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -0.716 -3.273 -2.740 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -1.309 -3.926 -2.320 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 27 41 ENDBRANCH 7 27 TORSDOF 9