REMARK Name = BDB021678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.665 0.033 0.948 0.00 0.00 -0.278 N ATOM 2 C LIG 1 1.391 1.234 0.842 0.00 0.00 +0.307 C ATOM 3 N LIG 1 0.744 2.262 0.194 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -0.261 2.258 0.223 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 2.535 1.327 1.285 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -0.752 -0.112 0.519 0.00 0.00 +0.080 C ATOM 7 C LIG 1 -1.190 -1.509 0.074 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.610 -1.463 -0.509 0.00 0.00 +0.086 C ATOM 9 N LIG 1 -3.466 -0.445 0.122 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -3.112 -0.218 1.519 0.00 0.00 +0.086 C ATOM 11 C LIG 1 -1.719 0.419 1.601 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 -4.902 -0.671 -0.154 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -5.640 0.673 -0.084 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -5.561 -1.737 0.753 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 -7.017 -2.081 0.414 0.00 0.00 -0.002 C ATOM 16 C LIG 1 -7.200 -2.661 -0.979 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 6 BRANCH 3 17 ATOM 17 C LIG 1 1.320 3.456 -0.290 0.00 0.00 +0.035 A ATOM 18 C LIG 1 2.695 3.636 -0.457 0.00 0.00 +0.035 A ATOM 19 C LIG 1 3.212 4.837 -0.971 0.00 0.00 +0.057 A ATOM 20 C LIG 1 2.324 5.860 -1.332 0.00 0.00 +0.012 A ATOM 21 C LIG 1 0.950 5.686 -1.179 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.452 4.487 -0.666 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 4.697 5.013 -1.167 0.00 0.00 +0.417 C ATOM 24 F LIG 1 5.074 4.888 -2.469 0.00 0.00 -0.166 F ATOM 25 F LIG 1 5.126 6.250 -0.779 0.00 0.00 -0.166 F ATOM 26 F LIG 1 5.459 4.129 -0.464 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 1.268 -1.007 1.800 0.00 0.00 +0.145 C BRANCH 27 29 ATOM 28 C LIG 1 2.590 -2.379 0.034 0.00 0.00 -0.027 A ATOM 29 C LIG 1 1.667 -2.304 1.107 0.00 0.00 -0.026 A ATOM 30 C LIG 1 1.133 -3.503 1.630 0.00 0.00 +0.005 A ATOM 31 C LIG 1 1.461 -4.745 1.090 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.349 -4.817 0.028 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.913 -3.650 -0.488 0.00 0.00 +0.005 A BRANCH 28 34 ATOM 34 C LIG 1 3.255 -1.129 -0.523 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 4.205 -1.384 -1.626 0.00 0.00 -0.186 NA ATOM 36 H LIG 1 3.731 -1.694 -2.474 0.00 0.00 +0.148 HD BRANCH 35 37 ATOM 37 S LIG 1 5.219 -0.097 -2.043 0.00 0.00 +0.051 S ATOM 38 O LIG 1 5.878 -0.541 -3.254 0.00 0.00 -0.154 OA ATOM 39 O LIG 1 4.393 1.091 -2.065 0.00 0.00 -0.154 OA BRANCH 37 41 ATOM 40 C LIG 1 6.246 0.801 0.271 0.00 0.00 +0.030 C ATOM 41 C LIG 1 6.409 -0.006 -0.786 0.00 0.00 +0.145 C ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 12