REMARK Name = BDB012181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.698 0.131 -0.056 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 1.754 0.936 0.871 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.668 1.620 1.370 0.00 0.00 -0.312 N ATOM 4 H LIG 1 0.832 2.381 2.017 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.672 1.465 0.816 0.00 0.00 +0.073 C ATOM 6 C LIG 1 -0.872 2.401 -0.377 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -2.249 2.218 -1.023 0.00 0.00 +0.015 C ATOM 8 C LIG 1 -3.404 2.056 -0.018 0.00 0.00 +0.077 C ATOM 9 C LIG 1 -2.990 2.424 1.413 0.00 0.00 +0.015 C ATOM 10 C LIG 1 -1.732 1.699 1.907 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 -3.979 0.681 -0.074 0.00 0.00 +0.221 A ATOM 12 O LIG 1 -5.289 0.565 -0.460 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 -5.471 -0.796 -0.410 0.00 0.00 +0.248 A ATOM 14 N LIG 1 -4.384 -1.437 -0.026 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 -3.416 -0.480 0.192 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 -6.782 -1.312 -0.776 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -7.839 -0.463 -1.140 0.00 0.00 +0.051 A ATOM 18 C LIG 1 -9.076 -1.000 -1.484 0.00 0.00 +0.124 A ATOM 19 F LIG 1 -10.076 -0.176 -1.829 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -9.292 -2.375 -1.476 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -8.253 -3.231 -1.117 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.006 -2.702 -0.769 0.00 0.00 +0.013 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 3.068 1.277 1.541 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 3.960 2.143 0.651 0.00 0.00 +0.017 C BRANCH 24 25 ATOM 25 C LIG 1 4.351 1.532 -0.699 0.00 0.00 +0.075 C BRANCH 25 26 ATOM 26 C LIG 1 5.040 0.196 -0.550 0.00 0.00 +0.110 A ATOM 27 N LIG 1 4.235 -0.909 -0.625 0.00 0.00 -0.310 N ATOM 28 H LIG 1 3.226 -0.806 -0.734 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 4.705 -2.194 -0.495 0.00 0.00 +0.259 A ATOM 30 O LIG 1 3.982 -3.180 -0.570 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 6.153 -2.316 -0.248 0.00 0.00 +0.065 A ATOM 32 C LIG 1 6.897 -1.134 -0.183 0.00 0.00 +0.078 A ATOM 33 C LIG 1 8.271 -1.226 0.059 0.00 0.00 +0.028 A ATOM 34 C LIG 1 8.883 -2.473 0.239 0.00 0.00 +0.002 A ATOM 35 C LIG 1 8.125 -3.645 0.175 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.754 -3.570 -0.072 0.00 0.00 +0.015 A ATOM 37 N LIG 1 6.316 0.139 -0.339 0.00 0.00 -0.234 NA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 7