REMARK Name = BDB055621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.778 -1.242 -0.639 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.701 -1.920 -1.205 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.716 -1.577 -0.915 0.00 0.00 +0.176 C ATOM 4 C LIG 1 1.727 -2.693 -1.315 0.00 0.00 +0.116 C ATOM 5 N LIG 1 1.444 -3.251 -2.636 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 0.061 -3.739 -2.704 0.00 0.00 +0.074 C ATOM 7 C LIG 1 0.051 -4.391 -4.077 0.00 0.00 +0.022 C ATOM 8 C LIG 1 1.463 -4.966 -4.217 0.00 0.00 +0.017 C ATOM 9 C LIG 1 2.268 -4.373 -3.055 0.00 0.00 +0.085 C ATOM 10 C LIG 1 -0.943 -2.606 -2.488 0.00 0.00 +0.127 C ATOM 11 O LIG 1 -2.924 -1.355 -1.093 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 1.123 -0.241 -1.584 0.00 0.00 +0.235 C ATOM 13 N LIG 1 2.067 0.469 -0.872 0.00 0.00 -0.307 N ATOM 14 H LIG 1 2.365 0.155 0.039 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 0.651 0.161 -2.643 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 2.431 1.831 -1.245 0.00 0.00 +0.103 C ATOM 17 C LIG 1 2.958 2.544 -0.011 0.00 0.00 -0.024 A ATOM 18 C LIG 1 4.332 2.773 0.181 0.00 0.00 -0.042 A ATOM 19 C LIG 1 4.765 3.406 1.359 0.00 0.00 +0.004 A ATOM 20 C LIG 1 3.853 3.789 2.345 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.495 3.549 2.163 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.345 2.427 -0.882 0.00 0.00 +0.035 C ATOM 23 C LIG 1 4.827 1.435 -1.922 0.00 0.00 +0.007 C ATOM 24 C LIG 1 2.052 2.935 0.991 0.00 0.00 +0.006 A ATOM 25 C LIG 1 3.441 1.840 -2.404 0.00 0.00 +0.027 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.541 -0.407 0.651 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -1.535 -1.311 1.909 0.00 0.00 +0.018 C ATOM 28 C LIG 1 -2.826 -2.144 2.074 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -2.972 -2.668 3.498 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.079 -1.534 4.517 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.412 -0.237 4.056 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -1.189 -0.506 3.186 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 34 ATOM 33 C LIG 1 -2.367 1.849 0.092 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -2.558 0.633 0.718 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.526 0.342 0.767 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -1.276 2.223 -0.322 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -3.669 2.667 -0.061 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -3.421 4.034 -0.717 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -3.689 3.458 2.278 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -4.419 2.746 1.225 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -5.303 3.229 1.056 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 26 34 ENDBRANCH 1 26 TORSDOF 7