REMARK Name = BDB055613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.114 1.463 0.598 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.167 1.321 1.115 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.657 0.132 1.868 0.00 0.00 +0.176 C ATOM 4 C LIG 1 -1.784 0.501 2.866 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -2.910 1.205 2.240 0.00 0.00 -0.296 NA ATOM 6 C LIG 1 -2.512 2.222 1.248 0.00 0.00 +0.074 C ATOM 7 C LIG 1 -3.359 3.455 1.559 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -4.503 2.903 2.390 0.00 0.00 +0.017 C ATOM 9 C LIG 1 -3.820 1.822 3.205 0.00 0.00 +0.085 C ATOM 10 C LIG 1 -1.007 2.527 1.177 0.00 0.00 +0.127 C ATOM 11 O LIG 1 1.474 2.522 0.066 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -1.150 -1.025 0.970 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -1.325 -0.699 -0.354 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -1.204 0.269 -0.622 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -1.401 -2.135 1.434 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -1.931 -1.600 -1.323 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -3.240 -1.039 -1.835 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -3.518 -1.016 -3.207 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -4.710 -0.465 -3.680 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.660 0.028 -2.786 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.417 -0.031 -1.416 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -2.662 -1.499 -4.161 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -1.690 -2.418 -3.654 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -4.218 -0.566 -0.943 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -0.951 -1.833 -2.469 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 26 ATOM 26 C LIG 1 2.112 0.282 0.654 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 3.283 0.577 1.630 0.00 0.00 +0.019 C ATOM 28 C LIG 1 4.352 -0.544 1.549 0.00 0.00 +0.011 C ATOM 29 C LIG 1 5.224 -0.588 2.799 0.00 0.00 +0.076 C ATOM 30 C LIG 1 4.392 -0.901 4.036 0.00 0.00 +0.249 C ATOM 31 F LIG 1 4.984 -0.320 5.112 0.00 0.00 -0.206 F ATOM 32 F LIG 1 4.404 -2.238 4.272 0.00 0.00 -0.206 F ATOM 33 C LIG 1 2.943 -0.436 3.941 0.00 0.00 +0.076 C ATOM 34 C LIG 1 2.831 0.823 3.089 0.00 0.00 +0.011 C ENDBRANCH 26 27 BRANCH 26 36 ATOM 35 C LIG 1 2.551 -0.957 -1.462 0.00 0.00 +0.230 C ATOM 36 N LIG 1 2.623 0.195 -0.720 0.00 0.00 -0.302 N ATOM 37 H LIG 1 2.803 1.084 -1.175 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 2.215 -2.031 -0.959 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 3.020 -0.856 -2.941 0.00 0.00 +0.137 C ATOM 40 C LIG 1 2.484 0.387 -3.648 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 41 C LIG 1 3.456 -2.481 -4.702 0.00 0.00 +0.101 C ATOM 42 N LIG 1 2.535 -2.060 -3.655 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 2.459 -2.814 -2.962 0.00 0.00 +0.122 HD ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 7