REMARK Name = BDB036114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.843 -0.172 0.276 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.068 1.026 0.049 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.794 0.241 0.424 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.093 0.993 1.426 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.489 0.374 1.443 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.176 0.536 0.149 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.253 0.520 -1.000 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.009 -0.332 -0.757 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.777 -0.775 1.046 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.280 -2.007 -0.480 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.504 -0.884 -0.761 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.351 -0.442 -2.031 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.898 -1.178 -3.009 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.596 -2.306 -2.850 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.780 -2.690 -1.572 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.529 -2.538 0.757 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.284 -0.982 1.554 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.107 -1.730 1.712 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.480 -1.764 2.966 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.985 -1.022 4.033 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.143 -0.277 3.857 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.643 0.416 4.887 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.808 -0.266 2.639 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.404 0.123 -0.375 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -7.122 -1.056 0.340 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.591 -2.157 0.061 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.385 0.001 -1.478 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.735 -0.502 -2.768 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.185 1.275 -1.748 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.023 2.486 0.413 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.492 1.281 -0.350 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.273 -0.432 -0.021 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 4.418 -0.286 1.012 0.00 0.00 +0.003 C ATOM 34 C LIG 1 5.010 1.137 0.997 0.00 0.00 +0.005 C ATOM 35 C LIG 1 6.468 1.140 1.445 0.00 0.00 +0.007 C ATOM 36 C LIG 1 7.370 0.366 0.454 0.00 0.00 -0.022 C ATOM 37 C LIG 1 7.883 1.293 -0.679 0.00 0.00 +0.021 C ATOM 38 C LIG 1 9.222 0.711 -1.178 0.00 0.00 +0.024 C ATOM 39 C LIG 1 9.065 -0.201 -2.393 0.00 0.00 +0.019 C ATOM 40 C LIG 1 10.223 1.827 -1.484 0.00 0.00 +0.019 C ATOM 41 C LIG 1 9.679 -0.086 0.032 0.00 0.00 +0.139 C ATOM 42 O LIG 1 10.756 -0.665 0.110 0.00 0.00 -0.297 OA ATOM 43 C LIG 1 8.674 -0.057 1.157 0.00 0.00 +0.081 C ATOM 44 C LIG 1 6.623 -0.866 -0.130 0.00 0.00 +0.007 C ATOM 45 C LIG 1 5.503 -1.359 0.784 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8