REMARK Name = BDB054001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.233 -0.670 0.135 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -5.097 0.060 -0.185 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -5.080 1.482 -0.589 0.00 0.00 +0.189 C ATOM 4 C LIG 1 -3.815 2.187 -0.089 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -2.569 1.439 -0.477 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.617 0.047 -0.635 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -1.441 -0.650 -0.971 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.233 0.027 -1.139 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -0.200 1.412 -0.975 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -1.356 2.116 -0.638 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.897 -0.732 -0.447 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -6.191 -1.867 0.418 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -8.517 -0.376 0.948 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -7.538 0.040 0.130 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 -12.160 0.432 1.863 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -10.799 -0.180 1.806 0.00 0.00 -0.030 C ATOM 17 C LIG 1 -9.825 0.237 0.984 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 -5.253 1.711 -2.098 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -5.207 2.794 -2.661 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.530 0.600 -2.809 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 -5.597 0.912 -3.736 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 0.968 -0.536 -1.468 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 1.038 -1.962 -1.493 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 2.477 -2.395 -1.780 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 3.411 -2.142 -0.648 0.00 0.00 +0.086 A ATOM 26 C LIG 1 3.458 -2.706 0.605 0.00 0.00 +0.126 A ATOM 27 C LIG 1 2.664 -3.711 1.331 0.00 0.00 +0.088 C ATOM 28 O LIG 1 4.506 -2.148 1.274 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 5.083 -1.255 0.389 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.448 -1.247 -0.776 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 6.220 -0.480 0.757 0.00 0.00 +0.064 C ATOM 32 C LIG 1 6.781 0.395 -0.095 0.00 0.00 -0.015 C BRANCH 32 33 ATOM 33 C LIG 1 7.982 1.301 0.153 0.00 0.00 -0.017 C ATOM 34 C LIG 1 8.884 1.258 -1.097 0.00 0.00 +0.015 C ATOM 35 C LIG 1 7.438 2.738 0.304 0.00 0.00 +0.015 C BRANCH 33 36 ATOM 36 C LIG 1 8.818 0.974 1.423 0.00 0.00 +0.007 C ATOM 37 C LIG 1 9.585 -0.345 1.391 0.00 0.00 +0.005 C ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 11