REMARK Name = BDB038722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.691 -1.236 -1.065 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.456 -1.196 -0.404 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.362 -0.574 -0.994 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.456 -0.055 -2.232 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -2.622 -0.109 -2.916 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.752 -0.690 -2.349 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.146 -0.450 -0.291 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.008 0.149 -0.794 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.266 0.640 -1.877 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.002 0.115 0.288 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.421 -0.480 1.403 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.143 -0.629 2.572 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.464 -0.164 2.595 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.055 0.443 1.460 0.00 0.00 -0.033 A ATOM 15 C LIG 1 3.304 0.582 0.283 0.00 0.00 +0.018 A ATOM 16 C LIG 1 0.017 -0.870 1.091 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.480 0.944 1.523 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 6.410 -0.163 1.724 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 6.354 -0.793 0.921 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 7.805 0.269 1.904 0.00 0.00 +0.126 C BRANCH 20 21 ATOM 21 C LIG 1 8.477 0.773 0.623 0.00 0.00 +0.170 C ATOM 22 C LIG 1 9.985 1.038 0.795 0.00 0.00 +0.204 C ATOM 23 O LIG 1 9.773 2.470 0.846 0.00 0.00 -0.373 OA ATOM 24 C LIG 1 8.413 2.292 0.379 0.00 0.00 +0.204 C ATOM 25 F LIG 1 8.139 -0.019 -0.427 0.00 0.00 -0.236 F ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 -5.337 -1.423 0.868 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -4.889 -1.816 -0.420 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -5.618 -2.815 -1.095 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -6.743 -3.413 -0.518 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -7.164 -3.032 0.756 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -6.459 -2.043 1.447 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 -5.311 1.669 0.370 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -4.625 0.946 1.406 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -4.648 -0.404 1.657 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -3.904 -0.637 2.724 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -3.365 0.555 3.147 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 -3.811 1.496 2.349 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 -8.311 -3.650 1.352 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.248 -4.145 1.825 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 -2.672 0.478 -4.306 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -3.433 1.760 -4.559 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.935 1.762 -4.611 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9