REMARK Name = BDB022976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.093 -0.261 0.260 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.011 -0.114 -0.617 0.00 0.00 -0.292 N ATOM 3 C LIG 1 0.041 -0.700 -1.969 0.00 0.00 +0.078 C ATOM 4 C LIG 1 0.458 -2.175 -1.918 0.00 0.00 +0.028 C ATOM 5 C LIG 1 0.945 0.132 -2.895 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.255 0.474 -2.266 0.00 0.00 -0.005 A ATOM 7 C LIG 1 2.416 0.519 -0.896 0.00 0.00 +0.067 A ATOM 8 N LIG 1 3.591 0.857 -0.320 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 4.612 1.183 -1.122 0.00 0.00 +0.216 A ATOM 10 N LIG 1 4.542 1.173 -2.458 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.362 0.830 -3.003 0.00 0.00 +0.120 A ATOM 12 C LIG 1 1.282 0.151 0.034 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -0.931 -0.141 1.475 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 17 ATOM 14 N LIG 1 -4.080 1.404 1.067 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 -4.648 0.065 0.936 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -3.520 -0.974 0.724 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -2.482 -0.524 -0.347 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -2.970 0.732 -1.085 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -3.372 1.862 -0.127 0.00 0.00 +0.085 C BRANCH 16 20 ATOM 20 C LIG 1 -4.090 -2.352 0.392 0.00 0.00 -0.040 A ATOM 21 C LIG 1 -3.779 -3.446 1.213 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -4.279 -4.710 0.914 0.00 0.00 +0.124 A ATOM 23 F LIG 1 -3.973 -5.745 1.708 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -5.090 -4.917 -0.195 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -5.403 -3.842 -1.023 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -4.905 -2.568 -0.733 0.00 0.00 +0.004 A ENDBRANCH 16 20 BRANCH 14 28 ATOM 27 C LIG 1 -6.241 2.702 0.910 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -4.971 2.383 1.708 0.00 0.00 +0.050 C ATOM 29 C LIG 1 -4.227 3.678 2.060 0.00 0.00 +0.024 C ENDBRANCH 14 28 ENDBRANCH 1 17 BRANCH 9 30 ATOM 30 N LIG 1 5.837 1.544 -0.594 0.00 0.00 -0.310 N ATOM 31 H LIG 1 6.518 1.476 -1.342 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 6.214 0.985 0.699 0.00 0.00 +0.077 C ATOM 33 C LIG 1 7.388 1.807 1.251 0.00 0.00 +0.050 C ATOM 34 C LIG 1 8.179 0.978 2.247 0.00 0.00 +0.161 C ATOM 35 O LIG 1 8.760 -0.186 1.661 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 8.080 -0.697 0.515 0.00 0.00 +0.161 C ATOM 37 C LIG 1 6.574 -0.505 0.595 0.00 0.00 +0.050 C ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 5