REMARK Name = BDB038390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.960 -0.265 0.471 0.00 0.00 -0.012 A ATOM 2 C LIG 1 2.588 -0.527 0.570 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.742 0.419 1.129 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.207 1.608 1.580 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 3.529 1.889 1.480 0.00 0.00 +0.047 A ATOM 6 C LIG 1 4.422 0.962 0.952 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.358 0.200 1.260 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -0.357 -0.950 0.955 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.010 -2.033 0.538 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.765 -0.658 1.254 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -1.851 0.644 1.738 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -3.075 1.177 2.097 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.211 0.368 1.960 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -4.121 -0.958 1.472 0.00 0.00 -0.033 A ATOM 15 C LIG 1 -2.870 -1.477 1.110 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.493 1.261 1.773 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -5.370 -1.798 1.330 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 -6.220 -1.276 0.259 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 -5.672 -1.268 -0.601 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 -7.409 -2.117 0.075 0.00 0.00 +0.116 C BRANCH 20 21 ATOM 21 C LIG 1 -8.414 -1.561 -0.956 0.00 0.00 +0.078 C ATOM 22 C LIG 1 -7.863 -1.249 -2.384 0.00 0.00 +0.036 C ATOM 23 C LIG 1 -8.779 -0.011 -2.403 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -8.773 -0.043 -0.863 0.00 0.00 +0.036 C BRANCH 21 25 ATOM 25 O LIG 1 -9.574 -2.437 -0.972 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 -10.039 -2.253 -0.138 0.00 0.00 +0.210 HD ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 5.663 -1.012 -1.270 0.00 0.00 +0.030 A ATOM 28 C LIG 1 4.878 -1.262 -0.115 0.00 0.00 -0.007 A ATOM 29 C LIG 1 4.982 -2.527 0.505 0.00 0.00 +0.012 A ATOM 30 C LIG 1 5.827 -3.515 0.002 0.00 0.00 +0.039 A ATOM 31 C LIG 1 6.575 -3.254 -1.135 0.00 0.00 +0.124 A ATOM 32 F LIG 1 7.385 -4.201 -1.625 0.00 0.00 -0.205 F ATOM 33 C LIG 1 6.500 -2.024 -1.774 0.00 0.00 +0.050 A BRANCH 27 36 ATOM 34 C LIG 1 8.010 0.987 -1.704 0.00 0.00 +0.152 C ATOM 35 N LIG 1 6.660 1.124 -2.182 0.00 0.00 -0.317 N ATOM 36 C LIG 1 5.606 0.264 -1.986 0.00 0.00 +0.164 A ATOM 37 N LIG 1 4.535 0.803 -2.541 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 4.892 2.005 -3.107 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 6.171 2.183 -2.883 0.00 0.00 +0.225 A ENDBRANCH 27 36 ENDBRANCH 1 28 BRANCH 5 40 ATOM 40 C LIG 1 4.017 3.232 1.968 0.00 0.00 +0.038 C ATOM 41 C LIG 1 3.269 4.490 1.585 0.00 0.00 +0.010 C ATOM 42 C LIG 1 4.616 4.216 0.987 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 9