REMARK Name = BDB048670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.584 1.552 0.616 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.205 2.737 0.433 0.00 0.00 +0.291 A ATOM 3 O LIG 1 0.484 3.880 0.677 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 1.353 4.893 0.406 0.00 0.00 +0.160 A ATOM 5 C LIG 1 2.552 4.322 0.013 0.00 0.00 +0.111 A ATOM 6 C LIG 1 3.625 5.157 -0.326 0.00 0.00 +0.034 A ATOM 7 C LIG 1 3.427 6.544 -0.249 0.00 0.00 +0.040 A ATOM 8 C LIG 1 2.196 7.067 0.154 0.00 0.00 +0.127 A ATOM 9 F LIG 1 2.049 8.398 0.214 0.00 0.00 -0.205 F ATOM 10 C LIG 1 1.114 6.256 0.497 0.00 0.00 +0.087 A ATOM 11 N LIG 1 2.442 2.959 0.035 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 -0.765 1.465 1.154 0.00 0.00 +0.144 C BRANCH 12 15 ATOM 13 C LIG 1 -3.334 -0.491 -0.869 0.00 0.00 +0.122 A ATOM 14 C LIG 1 -2.407 -0.156 0.115 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -1.764 1.090 0.081 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -2.060 1.975 -0.968 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -2.970 1.619 -1.967 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.604 0.379 -1.923 0.00 0.00 +0.046 A BRANCH 13 19 ATOM 19 O LIG 1 -3.932 -1.721 -0.832 0.00 0.00 -0.478 OA BRANCH 19 20 ATOM 20 C LIG 1 -5.218 -1.659 -0.206 0.00 0.00 +0.281 C BRANCH 20 22 ATOM 21 C LIG 1 -5.534 -4.152 -0.721 0.00 0.00 +0.008 C ATOM 22 C LIG 1 -6.101 -2.743 -0.845 0.00 0.00 +0.053 C ENDBRANCH 20 22 BRANCH 20 23 ATOM 23 C LIG 1 -5.166 -1.847 1.321 0.00 0.00 +0.346 C ATOM 24 O LIG 1 -4.194 -2.228 1.957 0.00 0.00 -0.247 OA BRANCH 23 25 ATOM 25 O LIG 1 -6.335 -1.538 1.941 0.00 0.00 -0.478 OA ATOM 26 H LIG 1 -7.040 -1.216 1.349 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 1 27 ATOM 27 C LIG 1 1.328 0.317 0.376 0.00 0.00 +0.113 C BRANCH 27 28 ATOM 28 C LIG 1 2.159 -0.066 1.604 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 2.785 -1.449 1.454 0.00 0.00 +0.230 C BRANCH 29 30 ATOM 30 O LIG 1 3.658 -1.445 0.327 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 4.294 -2.617 0.025 0.00 0.00 +0.121 A ATOM 32 C LIG 1 5.112 -2.561 -1.107 0.00 0.00 +0.045 A ATOM 33 C LIG 1 5.820 -3.687 -1.531 0.00 0.00 +0.004 A ATOM 34 C LIG 1 5.715 -4.880 -0.820 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.903 -4.943 0.311 0.00 0.00 +0.004 A ATOM 36 C LIG 1 4.193 -3.815 0.734 0.00 0.00 +0.045 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13