REMARK Name = BDB022534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.714 -1.508 -0.333 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.000 -0.302 -0.510 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.316 -0.186 -0.055 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.957 -1.260 0.590 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.234 -2.453 0.763 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.083 -2.577 0.309 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.805 -3.196 1.349 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.867 -3.056 0.143 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.500 -3.260 -1.187 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.926 -2.986 -1.275 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -3.693 -2.705 -2.309 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -4.212 -1.385 -2.911 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.192 -2.542 -1.931 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -2.045 -1.578 -0.815 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.056 -1.733 0.264 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.343 -1.133 1.078 0.00 0.00 +0.024 A ATOM 17 C LIG 1 4.317 -2.100 0.814 0.00 0.00 +0.149 A ATOM 18 F LIG 1 4.032 -3.194 0.091 0.00 0.00 -0.203 F ATOM 19 C LIG 1 5.604 -1.928 1.298 0.00 0.00 +0.153 A ATOM 20 N LIG 1 6.000 -0.865 2.032 0.00 0.00 -0.218 NA ATOM 21 C LIG 1 5.056 0.067 2.284 0.00 0.00 +0.215 A ATOM 22 C LIG 1 3.743 -0.022 1.838 0.00 0.00 +0.078 A BRANCH 21 23 ATOM 23 O LIG 1 5.368 1.182 3.033 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 6.743 1.241 3.411 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 6.944 2.493 4.213 0.00 0.00 +0.027 C ATOM 26 C LIG 1 7.162 3.816 3.525 0.00 0.00 +0.007 C ATOM 27 C LIG 1 8.294 3.161 4.268 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -0.711 0.728 -1.161 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -1.656 0.430 -1.399 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.279 1.987 -1.486 0.00 0.00 +0.250 C ATOM 31 O LIG 1 0.827 2.474 -1.296 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.321 2.776 -2.203 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -2.566 3.233 -1.594 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.437 3.947 -2.335 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -3.141 4.268 -3.754 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -3.935 4.898 -4.439 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -1.936 3.814 -4.227 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -1.722 4.050 -5.190 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -1.040 3.092 -3.478 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.823 2.929 -0.151 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.907 3.594 0.329 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.782 3.261 0.649 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.078 1.610 0.038 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8