REMARK Name = BDB007972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.535 -1.497 -0.812 0.00 0.00 -0.286 N ATOM 2 C LIG 1 -0.317 -0.987 -0.349 0.00 0.00 +0.231 C ATOM 3 O LIG 1 -0.054 -1.037 0.857 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.588 -2.381 -2.902 0.00 0.00 +0.034 C ATOM 5 C LIG 1 -2.125 -1.145 -2.127 0.00 0.00 +0.110 C BRANCH 5 6 ATOM 6 C LIG 1 -3.149 -0.036 -1.949 0.00 0.00 +0.010 A ATOM 7 S LIG 1 -4.787 -0.203 -2.446 0.00 0.00 -0.100 S ATOM 8 C LIG 1 -5.196 1.361 -1.902 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -4.114 2.022 -1.372 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -2.934 1.224 -1.411 0.00 0.00 +0.013 A ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 11 ATOM 11 C LIG 1 0.641 -0.371 -1.390 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 2.002 -0.042 -0.916 0.00 0.00 -0.294 NA ATOM 13 C LIG 1 2.023 1.052 0.061 0.00 0.00 +0.085 C ATOM 14 C LIG 1 3.461 1.504 0.324 0.00 0.00 +0.027 C ATOM 15 C LIG 1 4.338 0.326 0.750 0.00 0.00 +0.063 C ATOM 16 C LIG 1 4.214 -0.850 -0.222 0.00 0.00 +0.027 C ATOM 17 C LIG 1 2.745 -1.216 -0.446 0.00 0.00 +0.085 C BRANCH 15 18 ATOM 18 C LIG 1 5.761 0.777 1.067 0.00 0.00 +0.166 C ATOM 19 O LIG 1 6.044 1.210 2.186 0.00 0.00 -0.292 OA BRANCH 18 20 ATOM 20 C LIG 1 6.853 0.717 0.059 0.00 0.00 +0.018 A ATOM 21 C LIG 1 6.670 1.090 -1.277 0.00 0.00 +0.014 A ATOM 22 C LIG 1 7.743 1.029 -2.171 0.00 0.00 +0.039 A ATOM 23 C LIG 1 8.991 0.610 -1.723 0.00 0.00 +0.123 A ATOM 24 F LIG 1 10.015 0.554 -2.584 0.00 0.00 -0.205 F ATOM 25 C LIG 1 9.193 0.255 -0.395 0.00 0.00 +0.039 A ATOM 26 C LIG 1 8.124 0.315 0.500 0.00 0.00 +0.014 A ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 1 27 ATOM 27 C LIG 1 -2.368 -2.218 0.170 0.00 0.00 +0.182 C BRANCH 27 28 ATOM 28 C LIG 1 -3.241 -1.292 1.009 0.00 0.00 +0.127 A ATOM 29 N LIG 1 -2.576 -0.404 1.809 0.00 0.00 -0.309 N ATOM 30 H LIG 1 -1.559 -0.397 1.820 0.00 0.00 +0.170 HD ATOM 31 C LIG 1 -3.221 0.532 2.560 0.00 0.00 +0.257 A ATOM 32 O LIG 1 -2.631 1.362 3.241 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 -4.691 0.476 2.488 0.00 0.00 +0.064 A ATOM 34 C LIG 1 -5.476 1.476 3.271 0.00 0.00 +0.202 C ATOM 35 O LIG 1 -6.859 1.510 2.877 0.00 0.00 -0.375 OA ATOM 36 C LIG 1 -7.411 0.196 2.768 0.00 0.00 +0.166 C ATOM 37 C LIG 1 -6.745 -0.560 1.620 0.00 0.00 +0.084 C ATOM 38 C LIG 1 -5.244 -0.466 1.708 0.00 0.00 +0.056 A ATOM 39 N LIG 1 -4.533 -1.371 0.956 0.00 0.00 -0.237 NA ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 8