REMARK Name = BDB042842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.229 -1.775 -0.377 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.395 -1.201 0.597 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.655 -1.385 1.911 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.709 -2.168 2.193 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.503 -2.776 1.293 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.252 -2.583 -0.022 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.226 -0.491 0.235 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.115 -1.446 -0.001 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.074 -0.874 0.760 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.128 -0.116 -0.105 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.163 -0.750 0.717 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.249 -1.829 1.110 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.447 -0.076 1.896 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.783 0.516 1.219 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.405 -1.121 0.027 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.464 -2.422 -0.858 0.00 0.00 -0.000 C ATOM 17 C LIG 1 5.870 -2.661 -1.438 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.485 -2.416 -2.039 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.499 -1.167 1.137 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.556 0.035 2.100 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 5.675 1.404 1.435 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 N LIG 1 6.902 1.556 0.679 0.00 0.00 -0.316 N ATOM 23 H LIG 1 7.221 0.778 0.117 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 7.357 2.811 0.331 0.00 0.00 +0.210 C ATOM 25 O LIG 1 6.863 3.857 0.735 0.00 0.00 -0.276 OA ATOM 26 C LIG 1 8.555 2.781 -0.581 0.00 0.00 +0.109 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 -3.027 -1.645 -1.734 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 -4.122 0.522 -2.156 0.00 0.00 +0.082 A ATOM 29 C LIG 1 -3.039 -0.365 -2.244 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -1.905 0.012 -2.976 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -1.837 1.273 -3.571 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -2.916 2.143 -3.463 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -2.854 3.344 -4.051 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -4.065 1.776 -2.776 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 -5.705 0.582 -0.245 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -5.403 0.139 -1.543 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -6.156 -0.537 -2.238 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -7.032 0.195 0.281 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -7.115 0.091 1.806 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -8.137 1.113 -0.252 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 -5.295 2.923 0.541 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -4.830 1.476 0.532 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 12