REMARK Name = BDB035919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.490 -0.367 -0.244 0.00 0.00 -0.326 N ATOM 2 C LIG 1 1.651 -1.009 -1.300 0.00 0.00 +0.124 C ATOM 3 C LIG 1 0.126 -0.971 -0.968 0.00 0.00 +0.075 C ATOM 4 N LIG 1 -0.046 -1.613 0.341 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 0.451 -0.587 1.264 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -0.114 0.735 0.729 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -0.322 0.481 -0.763 0.00 0.00 +0.022 C ATOM 8 C LIG 1 2.010 -0.574 1.155 0.00 0.00 +0.124 C ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 6.627 -0.170 -0.953 0.00 0.00 +0.125 A ATOM 10 N LIG 1 5.818 -0.558 -1.960 0.00 0.00 -0.249 NA ATOM 11 C LIG 1 4.488 -0.612 -1.685 0.00 0.00 +0.134 A ATOM 12 C LIG 1 3.877 -0.315 -0.457 0.00 0.00 +0.048 A ATOM 13 C LIG 1 4.774 0.096 0.540 0.00 0.00 +0.027 A ATOM 14 C LIG 1 6.152 0.166 0.305 0.00 0.00 +0.035 A BRANCH 9 18 ATOM 15 C LIG 1 10.152 1.208 -1.067 0.00 0.00 +0.128 C ATOM 16 N LIG 1 8.774 0.975 -0.716 0.00 0.00 -0.313 N ATOM 17 H LIG 1 8.228 1.768 -0.405 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 8.094 -0.108 -1.257 0.00 0.00 +0.262 C ATOM 19 O LIG 1 8.639 -0.959 -1.952 0.00 0.00 -0.269 OA ENDBRANCH 9 18 ENDBRANCH 1 12 BRANCH 4 20 ATOM 20 C LIG 1 -1.308 -2.275 0.638 0.00 0.00 +0.121 C BRANCH 20 21 ATOM 21 C LIG 1 -2.571 -1.464 0.696 0.00 0.00 -0.015 A ATOM 22 C LIG 1 -3.365 -1.250 -0.431 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -4.543 -0.495 -0.335 0.00 0.00 -0.014 A ATOM 24 C LIG 1 -5.385 -0.269 -1.548 0.00 0.00 +0.116 C ATOM 25 C LIG 1 -6.634 0.545 -1.324 0.00 0.00 +0.172 C ATOM 26 C LIG 1 -6.981 1.033 0.040 0.00 0.00 +0.102 C ATOM 27 C LIG 1 -6.131 0.826 1.073 0.00 0.00 -0.010 C ATOM 28 C LIG 1 -6.341 1.380 2.463 0.00 0.00 +0.046 C ATOM 29 O LIG 1 -7.355 0.812 -2.286 0.00 0.00 -0.292 OA ATOM 30 C LIG 1 -4.897 0.027 0.901 0.00 0.00 +0.071 A ATOM 31 N LIG 1 -4.154 -0.187 2.009 0.00 0.00 -0.255 NA ATOM 32 C LIG 1 -3.023 -0.919 1.888 0.00 0.00 +0.116 A BRANCH 26 33 ATOM 33 C LIG 1 -8.307 1.724 0.060 0.00 0.00 +0.421 C ATOM 34 F LIG 1 -9.292 0.983 -0.512 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -8.269 2.921 -0.579 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.760 1.987 1.316 0.00 0.00 -0.166 F ENDBRANCH 26 33 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5