REMARK Name = BDB038544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.262 0.372 1.341 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.987 0.504 0.770 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.091 -0.199 1.300 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -0.055 -1.008 2.374 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -1.282 -1.123 2.923 0.00 0.00 +0.113 A ATOM 6 C LIG 1 -2.399 -0.463 2.451 0.00 0.00 +0.028 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.382 -0.113 0.749 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.781 0.588 -0.380 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.142 1.264 -1.164 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.226 0.363 -0.523 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.084 0.856 -1.489 0.00 0.00 +0.019 A ATOM 12 C LIG 1 5.438 0.501 -1.409 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.868 -0.361 -0.369 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.981 -0.856 0.608 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.648 -0.472 0.508 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.483 -0.824 1.379 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.450 -1.759 1.717 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.257 -1.207 2.946 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.776 -2.942 1.731 0.00 0.00 -0.166 F ATOM 20 F LIG 1 6.770 -2.080 1.648 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.403 0.992 -2.458 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 7.685 1.209 -1.887 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 8.249 1.568 -2.592 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 24 C LIG 1 -4.573 0.449 0.287 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -3.418 1.101 0.783 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -3.389 2.509 0.761 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -4.471 3.252 0.281 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -5.615 2.602 -0.184 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -5.664 1.206 -0.176 0.00 0.00 +0.031 A BRANCH 24 32 ATOM 30 C LIG 1 -2.991 -1.557 -1.540 0.00 0.00 +0.152 C ATOM 31 N LIG 1 -3.982 -1.868 -0.545 0.00 0.00 -0.317 N ATOM 32 C LIG 1 -4.699 -1.007 0.248 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -5.551 -1.719 0.963 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -5.364 -3.048 0.666 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 -4.420 -3.121 -0.241 0.00 0.00 +0.225 A ENDBRANCH 24 32 BRANCH 28 36 ATOM 36 C LIG 1 -6.729 3.362 -0.669 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -7.625 3.982 -1.069 0.00 0.00 -0.191 NA ENDBRANCH 28 36 ENDBRANCH 1 25 TORSDOF 7