REMARK Name = BDB028943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.882 -0.798 -0.627 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -2.393 0.042 -1.661 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.202 -0.488 -2.105 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -0.387 0.001 -3.066 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -0.840 1.089 -3.613 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -2.024 1.736 -3.282 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -2.405 2.954 -3.962 0.00 0.00 +0.153 C ATOM 8 N LIG 1 -0.940 -1.614 -1.375 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.868 1.267 -2.268 0.00 0.00 +0.263 A ATOM 10 O LIG 1 -3.893 1.839 -1.910 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -1.961 -1.823 -0.478 0.00 0.00 +0.097 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.194 -0.493 2.326 0.00 0.00 +0.198 A ATOM 13 C LIG 1 -4.027 -0.601 1.565 0.00 0.00 +0.176 A ATOM 14 F LIG 1 -2.822 -0.609 2.158 0.00 0.00 -0.201 F ATOM 15 C LIG 1 -4.091 -0.700 0.169 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -5.340 -0.697 -0.468 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -6.527 -0.600 0.274 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.438 -0.497 1.670 0.00 0.00 +0.174 A BRANCH 17 19 ATOM 19 C LIG 1 -7.808 -0.624 -0.492 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.831 -0.825 -1.701 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.966 -0.421 0.197 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.844 -0.475 -0.298 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.960 -0.317 1.207 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 12 25 ATOM 24 C LIG 1 -4.062 -0.296 4.420 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -5.285 -0.385 3.695 0.00 0.00 -0.489 OA ENDBRANCH 12 25 BRANCH 18 26 ATOM 26 O LIG 1 -7.569 -0.399 2.452 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -7.240 -0.339 3.374 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 1 15 BRANCH 8 28 ATOM 28 C LIG 1 0.256 -2.433 -1.496 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 1.531 -1.790 -0.963 0.00 0.00 +0.237 C ATOM 30 N LIG 1 1.360 -0.805 -0.006 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.408 -0.554 0.251 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 2.623 -2.221 -1.337 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 2.354 -0.046 0.662 0.00 0.00 +0.057 A ATOM 34 C LIG 1 1.943 0.904 1.600 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.278 1.170 1.966 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 2.912 1.654 2.237 0.00 0.00 +0.134 A ATOM 37 N LIG 1 4.238 1.518 2.012 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 4.650 0.583 1.129 0.00 0.00 +0.123 A ATOM 39 C LIG 1 3.724 -0.187 0.424 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 6.019 0.500 0.928 0.00 0.00 -0.308 N ATOM 41 C LIG 1 6.758 -0.760 0.674 0.00 0.00 +0.097 C ATOM 42 C LIG 1 6.143 -2.019 1.278 0.00 0.00 +0.030 C ATOM 43 C LIG 1 7.076 -0.897 -0.828 0.00 0.00 +0.182 C ATOM 44 O LIG 1 7.857 0.194 -1.355 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.847 1.366 -0.524 0.00 0.00 +0.179 C ATOM 46 C LIG 1 6.473 1.644 0.103 0.00 0.00 +0.135 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 8