REMARK Name = BDB036135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.932 -1.477 0.745 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 1.925 -2.144 1.587 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.662 -2.461 0.791 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.016 -1.156 0.353 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.983 -1.354 -0.833 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.976 -0.593 -0.114 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -1.287 -0.770 1.141 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.982 0.007 0.212 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.348 -0.526 -0.216 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.458 0.673 -0.545 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -3.450 1.362 0.163 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -3.806 2.621 -0.180 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -3.249 3.174 -1.279 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -2.353 2.449 -1.975 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -1.908 1.226 -1.651 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.056 0.895 1.304 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.792 -0.266 1.229 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.738 -0.602 0.251 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -6.375 -1.853 0.291 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.136 -2.713 1.352 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.764 -3.894 1.401 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.266 -2.360 2.374 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.600 -1.135 2.315 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.061 0.229 -0.917 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.168 1.093 -0.910 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -5.356 0.014 -1.901 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.512 1.767 -2.188 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.914 0.773 -3.283 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.432 2.736 -2.669 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.944 1.531 0.281 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -7.152 2.452 1.205 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.634 0.407 1.051 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.998 -0.897 1.575 0.00 0.00 +0.088 C BRANCH 33 43 ATOM 34 C LIG 1 10.899 1.338 0.323 0.00 0.00 +0.017 C ATOM 35 C LIG 1 10.076 0.733 -0.802 0.00 0.00 +0.074 C ATOM 36 C LIG 1 8.843 1.555 -1.094 0.00 0.00 +0.216 C ATOM 37 O LIG 1 8.816 2.713 -1.475 0.00 0.00 -0.276 OA ATOM 38 N LIG 1 7.727 0.789 -0.841 0.00 0.00 -0.310 N ATOM 39 H LIG 1 6.819 1.235 -0.881 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 8.018 -0.441 -0.137 0.00 0.00 +0.035 C ATOM 41 C LIG 1 7.808 -0.258 1.375 0.00 0.00 +0.026 C ATOM 42 C LIG 1 6.347 0.018 1.753 0.00 0.00 +0.007 C ATOM 43 C LIG 1 5.314 -0.627 0.808 0.00 0.00 +0.003 C ATOM 44 C LIG 1 5.892 -1.892 0.166 0.00 0.00 +0.007 C ATOM 45 C LIG 1 7.155 -1.610 -0.658 0.00 0.00 +0.026 C ATOM 46 C LIG 1 9.503 -0.657 -0.486 0.00 0.00 +0.038 C ENDBRANCH 33 43 ENDBRANCH 1 33 TORSDOF 8