REMARK Name = BDB023759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.007 1.075 -1.599 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.572 -0.169 -1.677 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.591 -0.234 -0.743 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.345 -1.469 -0.624 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.889 -2.432 -1.506 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.465 -3.740 -1.655 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.398 -4.515 -2.410 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.694 -3.457 -3.256 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.853 -2.223 -2.419 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.274 -1.633 0.159 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.644 1.018 -0.073 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.157 -1.134 -2.540 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.649 1.806 -0.627 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.534 1.486 0.974 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.037 2.024 2.166 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -2.714 2.120 2.371 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -4.907 2.462 3.160 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -4.405 2.984 4.290 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -6.288 2.371 2.989 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -6.800 1.816 1.810 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -5.922 1.392 0.800 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.253 1.659 1.566 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.734 1.737 0.445 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -9.034 1.403 2.662 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -9.983 1.123 2.434 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.624 0.920 3.456 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.086 2.857 3.991 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -8.001 2.943 3.659 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.919 1.553 -2.433 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.701 -0.088 -1.642 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.056 -0.737 -1.866 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.444 1.260 -1.836 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.225 2.181 -1.606 0.00 0.00 -0.274 OA BRANCH 30 39 ATOM 34 C LIG 1 4.151 -0.587 -0.231 0.00 0.00 +0.123 A ATOM 35 N LIG 1 4.146 -1.928 -0.055 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 3.039 -2.631 -0.384 0.00 0.00 +0.134 A ATOM 37 C LIG 1 1.892 -2.065 -0.904 0.00 0.00 +0.080 A ATOM 38 CL LIG 1 0.545 -3.076 -1.268 0.00 0.00 -0.080 Cl ATOM 39 C LIG 1 1.872 -0.685 -1.103 0.00 0.00 +0.057 A ATOM 40 C LIG 1 3.018 0.043 -0.759 0.00 0.00 +0.068 A BRANCH 34 43 ATOM 41 C LIG 1 7.380 -1.224 0.040 0.00 0.00 +0.029 C ATOM 42 C LIG 1 6.313 -0.588 0.933 0.00 0.00 +0.086 C ATOM 43 N LIG 1 5.307 0.106 0.095 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.359 1.576 0.069 0.00 0.00 +0.122 C ATOM 45 C LIG 1 6.804 2.091 0.249 0.00 0.00 +0.103 C ATOM 46 N LIG 1 7.436 1.682 1.517 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 8.890 1.719 1.423 0.00 0.00 +0.105 C ATOM 48 C LIG 1 6.927 0.380 1.988 0.00 0.00 +0.106 C ENDBRANCH 34 43 ENDBRANCH 30 39 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7