REMARK Name = BDB057700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.631 -1.799 0.400 0.00 0.00 +0.125 A ATOM 2 C LIG 1 0.468 -0.620 -0.341 0.00 0.00 +0.012 A ATOM 3 C LIG 1 1.452 0.378 -0.247 0.00 0.00 +0.012 A ATOM 4 C LIG 1 2.580 0.211 0.570 0.00 0.00 -0.046 A ATOM 5 C LIG 1 2.718 -0.974 1.303 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.743 -1.970 1.225 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.370 -2.734 0.354 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 0.102 -4.014 -0.085 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -2.033 -5.110 0.732 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -1.103 -4.880 -0.450 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 -0.738 -0.403 -1.217 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 -1.915 -0.124 -0.427 0.00 0.00 -0.307 N ATOM 13 H LIG 1 -1.925 -0.490 0.513 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -3.047 0.402 -1.003 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -3.090 0.786 -2.167 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 -4.253 0.522 -0.136 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -5.216 1.478 -0.479 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -6.367 1.640 0.300 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -6.591 0.847 1.438 0.00 0.00 -0.015 A ATOM 20 C LIG 1 -5.624 -0.122 1.760 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -4.470 -0.288 0.982 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 -7.795 1.023 2.259 0.00 0.00 +0.018 A ATOM 23 C LIG 1 -8.579 -0.032 2.697 0.00 0.00 +0.122 A ATOM 24 N LIG 1 -9.689 0.098 3.457 0.00 0.00 -0.243 NA ATOM 25 C LIG 1 -10.023 1.353 3.785 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -9.359 2.461 3.429 0.00 0.00 -0.243 NA ATOM 27 C LIG 1 -8.256 2.262 2.674 0.00 0.00 +0.122 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 28 ATOM 28 C LIG 1 3.637 1.287 0.637 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 4.724 1.132 -0.441 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 C LIG 1 5.609 -0.067 -0.144 0.00 0.00 +0.308 C ATOM 31 O LIG 1 5.662 -1.061 -0.855 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 6.333 0.022 0.995 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 6.232 0.852 1.494 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 5.546 2.425 -0.578 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 6.457 2.429 -1.780 0.00 0.00 -0.047 A ATOM 36 C LIG 1 5.960 2.779 -3.043 0.00 0.00 +0.003 A ATOM 37 C LIG 1 6.796 2.776 -4.159 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.136 2.417 -4.027 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.639 2.061 -2.777 0.00 0.00 +0.000 A ATOM 40 C LIG 1 7.805 2.066 -1.658 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13