REMARK Name = BDB046238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.979 -3.944 -1.035 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.065 -3.005 -0.919 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -0.121 -1.862 -0.133 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -1.328 -1.651 0.540 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.366 -2.571 0.411 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -2.190 -3.719 -0.359 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.838 -5.182 -1.893 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 -1.050 -6.149 -4.210 0.00 0.00 +0.004 C ATOM 9 C LIG 1 -1.191 -4.900 -3.354 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 1.202 -3.291 -1.627 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 2.395 -2.559 -1.344 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 2.536 -1.390 -2.316 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 3.838 -0.629 -2.098 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 3.802 -0.030 -0.803 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 4.905 0.678 -0.414 0.00 0.00 +0.121 A ATOM 16 C LIG 1 6.074 0.848 -1.151 0.00 0.00 +0.046 A ATOM 17 C LIG 1 7.139 1.592 -0.624 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.056 2.182 0.647 0.00 0.00 -0.006 A ATOM 19 C LIG 1 5.871 2.009 1.374 0.00 0.00 +0.013 A ATOM 20 C LIG 1 4.809 1.265 0.849 0.00 0.00 +0.046 A BRANCH 18 21 ATOM 21 C LIG 1 8.171 2.951 1.211 0.00 0.00 +0.084 A ATOM 22 C LIG 1 8.141 4.119 1.874 0.00 0.00 +0.208 A ATOM 23 N LIG 1 9.361 4.572 2.275 0.00 0.00 -0.287 N ATOM 24 H LIG 1 9.533 5.422 2.788 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 10.428 3.768 1.949 0.00 0.00 +0.291 A ATOM 26 O LIG 1 11.600 3.978 2.211 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 9.813 2.363 1.075 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 7.042 4.865 2.158 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 7.343 5.700 2.548 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 18 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 -3.566 -2.438 1.072 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.194 -1.216 1.000 0.00 0.00 +0.128 A ATOM 32 C LIG 1 -4.379 -0.531 -0.201 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.061 0.689 -0.207 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -5.576 1.230 0.981 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -5.404 0.513 2.175 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.721 -0.705 2.184 0.00 0.00 +0.046 A BRANCH 34 37 ATOM 37 C LIG 1 -6.324 2.547 0.943 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -5.837 3.588 1.972 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -7.029 3.857 2.884 0.00 0.00 +0.001 C ATOM 40 C LIG 1 -8.232 3.612 1.989 0.00 0.00 +0.001 C ATOM 41 C LIG 1 -7.831 2.374 1.203 0.00 0.00 +0.008 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13