REMARK Name = BDB046228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.408 -1.400 0.688 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.747 -1.212 -0.125 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -3.060 -0.845 -0.348 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -1.956 -1.065 0.500 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.149 -1.126 1.884 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.425 -0.960 2.429 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -4.513 -0.718 1.597 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -4.338 -0.680 0.212 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -2.905 -0.799 -1.853 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 -3.990 -3.039 -2.413 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -2.740 -2.175 -2.505 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 -5.745 -0.598 2.196 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.555 0.433 1.776 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -7.898 0.128 1.547 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -8.782 1.134 1.152 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -8.320 2.442 1.004 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -9.409 3.682 0.518 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -6.984 2.753 1.254 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -6.099 1.748 1.649 0.00 0.00 +0.048 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.630 -1.524 -0.214 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 1.824 -0.290 -1.093 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 3.015 -0.415 -1.874 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 4.203 0.006 -1.349 0.00 0.00 +0.121 A ATOM 24 C LIG 1 5.293 -0.120 -2.213 0.00 0.00 +0.046 A ATOM 25 C LIG 1 6.575 0.266 -1.812 0.00 0.00 +0.013 A ATOM 26 C LIG 1 6.785 0.789 -0.533 0.00 0.00 -0.006 A ATOM 27 C LIG 1 5.691 0.912 0.334 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.409 0.521 -0.070 0.00 0.00 +0.046 A BRANCH 26 29 ATOM 29 C LIG 1 8.111 1.222 -0.109 0.00 0.00 +0.084 A ATOM 30 C LIG 1 8.525 2.460 0.199 0.00 0.00 +0.208 A ATOM 31 N LIG 1 9.827 2.529 0.582 0.00 0.00 -0.287 N ATOM 32 H LIG 1 10.271 3.396 0.840 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 10.514 1.341 0.594 0.00 0.00 +0.291 A ATOM 34 O LIG 1 11.680 1.167 0.900 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 9.400 0.064 0.074 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 7.828 3.625 0.168 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 6.947 3.435 -0.204 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12