REMARK Name = BDB036126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.190 -0.010 -0.397 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 1.528 0.816 -1.413 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.473 -0.003 -2.153 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.627 -0.465 -1.191 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.033 0.098 -1.491 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.561 -1.234 -1.235 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.274 -1.807 -1.595 0.00 0.00 +0.115 C ATOM 8 C LIG 1 -0.212 -0.358 0.283 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.253 -0.763 0.453 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.732 -1.643 -1.931 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.885 -1.992 -1.232 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.931 -2.462 -2.004 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.910 -2.553 -3.347 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.768 -2.157 -3.920 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.672 -1.722 -3.282 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.079 -2.017 0.125 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.606 -0.973 0.881 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.019 0.359 0.740 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -4.505 1.354 1.579 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -3.616 0.998 2.584 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -3.126 1.944 3.395 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.235 -0.326 2.771 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.735 -1.315 1.922 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -5.981 0.787 -0.286 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.354 0.613 -0.058 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -5.497 1.324 -1.279 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.309 1.139 -1.063 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.205 2.656 -1.244 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.213 0.407 -2.402 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.905 0.066 1.206 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -8.606 1.146 2.032 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -8.814 -1.142 0.967 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.179 0.763 0.365 0.00 0.00 +0.088 C BRANCH 33 41 ATOM 34 C LIG 1 9.313 0.579 -0.285 0.00 0.00 +0.081 C ATOM 35 C LIG 1 9.426 -0.857 0.166 0.00 0.00 +0.139 C ATOM 36 O LIG 1 10.315 -1.623 -0.184 0.00 0.00 -0.297 OA ATOM 37 C LIG 1 8.301 -1.252 1.092 0.00 0.00 +0.081 C ATOM 38 C LIG 1 7.297 -0.089 0.930 0.00 0.00 -0.022 C ATOM 39 C LIG 1 6.368 -0.319 -0.295 0.00 0.00 +0.007 C ATOM 40 C LIG 1 5.053 -0.986 0.100 0.00 0.00 +0.005 C ATOM 41 C LIG 1 4.232 -0.120 1.080 0.00 0.00 +0.003 C ATOM 42 C LIG 1 5.138 0.770 1.955 0.00 0.00 +0.005 C ATOM 43 C LIG 1 6.479 0.097 2.227 0.00 0.00 +0.007 C ATOM 44 C LIG 1 8.238 1.111 0.670 0.00 0.00 +0.020 C BRANCH 34 45 ATOM 45 C LIG 1 10.641 1.324 -0.254 0.00 0.00 +0.170 C BRANCH 45 47 ATOM 46 C LIG 1 12.080 0.778 1.559 0.00 0.00 +0.194 C ATOM 47 O LIG 1 11.062 1.644 1.073 0.00 0.00 -0.382 OA ENDBRANCH 45 47 ENDBRANCH 34 45 ENDBRANCH 33 41 ENDBRANCH 1 33 TORSDOF 10