REMARK Name = BDB004089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.562 -0.111 -0.622 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.949 1.062 -0.174 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.263 1.492 -0.720 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.883 0.752 -1.733 0.00 0.00 -0.033 A ATOM 5 C LIG 1 -0.264 -0.423 -2.181 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.950 -0.851 -1.631 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.742 -0.403 0.001 0.00 0.00 -0.489 OA BRANCH 7 12 ATOM 8 C LIG 1 7.507 -0.328 0.012 0.00 0.00 +0.403 C ATOM 9 N LIG 1 6.187 -0.758 -0.060 0.00 0.00 -0.267 N ATOM 10 C LIG 1 5.439 -0.439 -1.270 0.00 0.00 +0.114 C ATOM 11 C LIG 1 4.326 -1.446 -1.537 0.00 0.00 +0.063 C ATOM 12 C LIG 1 3.421 -1.624 -0.315 0.00 0.00 +0.176 C ATOM 13 C LIG 1 4.274 -2.002 0.900 0.00 0.00 +0.063 C ATOM 14 C LIG 1 5.396 -0.997 1.144 0.00 0.00 +0.114 C ATOM 15 O LIG 1 8.128 0.117 -0.945 0.00 0.00 -0.226 OA BRANCH 8 16 ATOM 16 O LIG 1 8.025 -0.462 1.260 0.00 0.00 -0.445 OA BRANCH 16 18 ATOM 17 C LIG 1 9.606 1.426 1.336 0.00 0.00 +0.055 C ATOM 18 C LIG 1 9.392 -0.076 1.553 0.00 0.00 +0.107 C ATOM 19 C LIG 1 10.393 -0.921 0.759 0.00 0.00 +0.055 C ATOM 20 C LIG 1 9.569 -0.384 3.048 0.00 0.00 +0.055 C ENDBRANCH 16 18 ENDBRANCH 8 16 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 21 ATOM 21 C LIG 1 -2.196 1.207 -2.333 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -3.282 0.256 -2.063 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -4.577 0.792 -2.546 0.00 0.00 +0.102 C ATOM 24 C LIG 1 -5.215 0.259 -1.237 0.00 0.00 +0.081 C ATOM 25 C LIG 1 -6.330 1.105 -0.574 0.00 0.00 +0.232 C ATOM 26 O LIG 1 -6.315 2.309 -0.342 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -7.376 0.268 -0.279 0.00 0.00 -0.230 N ATOM 28 C LIG 1 -7.111 -1.050 -0.566 0.00 0.00 +0.224 C ATOM 29 O LIG 1 -7.817 -2.009 -0.291 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 -5.785 -1.155 -1.281 0.00 0.00 +0.115 C ATOM 31 C LIG 1 -3.778 0.397 -0.668 0.00 0.00 +0.102 C BRANCH 27 32 ATOM 32 C LIG 1 -8.517 0.712 0.514 0.00 0.00 +0.170 C ATOM 33 C LIG 1 -8.284 0.329 1.979 0.00 0.00 +0.240 C ATOM 34 O LIG 1 -7.172 0.121 2.460 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 -9.409 0.295 2.772 0.00 0.00 -0.255 N ATOM 36 H LIG 1 -9.259 0.056 3.743 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 -10.719 0.424 2.383 0.00 0.00 +0.219 C ATOM 38 O LIG 1 -11.634 0.323 3.195 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 -10.965 0.759 0.929 0.00 0.00 +0.098 C ATOM 40 C LIG 1 -9.870 0.190 0.037 0.00 0.00 +0.041 C ENDBRANCH 27 32 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 7