REMARK Name = BDB028892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.247 -0.304 1.793 0.00 0.00 -0.322 N ATOM 2 C LIG 1 0.861 0.122 0.648 0.00 0.00 +0.149 A ATOM 3 C LIG 1 1.693 -0.882 0.206 0.00 0.00 +0.091 A ATOM 4 C LIG 1 2.462 -0.649 -1.000 0.00 0.00 +0.265 A ATOM 5 N LIG 1 2.216 0.603 -1.573 0.00 0.00 -0.287 N ATOM 6 C LIG 1 1.334 1.513 -1.004 0.00 0.00 +0.205 A ATOM 7 O LIG 1 3.239 -1.477 -1.467 0.00 0.00 -0.267 OA ATOM 8 C LIG 1 1.583 -1.968 1.117 0.00 0.00 +0.014 A ATOM 9 N LIG 1 0.641 1.327 0.079 0.00 0.00 -0.219 NA ATOM 10 C LIG 1 0.683 -1.572 2.095 0.00 0.00 +0.097 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.214 -3.276 1.119 0.00 0.00 -0.013 A ATOM 12 C LIG 1 2.842 -3.758 2.274 0.00 0.00 +0.025 A ATOM 13 C LIG 1 3.449 -5.022 2.281 0.00 0.00 +0.080 A ATOM 14 C LIG 1 3.398 -5.829 1.137 0.00 0.00 +0.147 A ATOM 15 C LIG 1 2.779 -5.341 -0.020 0.00 0.00 +0.084 A ATOM 16 CL LIG 1 2.697 -6.290 -1.462 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 2.192 -4.073 -0.030 0.00 0.00 +0.032 A BRANCH 13 18 ATOM 18 C LIG 1 4.125 -5.442 3.533 0.00 0.00 +0.245 C ATOM 19 O LIG 1 3.765 -5.042 4.631 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 5.198 -6.284 3.401 0.00 0.00 -0.325 N ATOM 21 H LIG 1 5.732 -6.277 2.537 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 5.743 -6.402 4.249 0.00 0.00 +0.145 HD ENDBRANCH 13 18 BRANCH 14 23 ATOM 23 O LIG 1 3.916 -7.099 1.119 0.00 0.00 -0.505 OA ATOM 24 H LIG 1 4.043 -7.405 2.038 0.00 0.00 +0.292 HD ENDBRANCH 14 23 ENDBRANCH 8 11 BRANCH 1 25 ATOM 25 C LIG 1 -0.741 0.452 2.549 0.00 0.00 +0.219 C BRANCH 25 28 ATOM 26 N LIG 1 -2.428 -0.350 0.949 0.00 0.00 -0.283 N ATOM 27 H LIG 1 -1.806 -1.150 0.866 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -2.067 0.656 1.829 0.00 0.00 +0.237 C ATOM 29 O LIG 1 -2.775 1.620 2.121 0.00 0.00 -0.274 OA BRANCH 26 35 ATOM 30 C LIG 1 -5.617 0.489 -0.842 0.00 0.00 +0.123 A ATOM 31 N LIG 1 -5.786 -0.633 -1.578 0.00 0.00 -0.239 NA ATOM 32 C LIG 1 -4.874 -1.627 -1.472 0.00 0.00 +0.134 A ATOM 33 C LIG 1 -3.764 -1.568 -0.653 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -2.661 -2.894 -0.608 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -3.572 -0.418 0.113 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -4.506 0.616 -0.001 0.00 0.00 +0.068 A BRANCH 30 39 ATOM 37 C LIG 1 -6.288 3.727 0.074 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -6.912 2.335 0.198 0.00 0.00 +0.097 C ATOM 39 N LIG 1 -6.541 1.524 -0.987 0.00 0.00 -0.308 N ATOM 40 C LIG 1 -7.638 1.256 -1.936 0.00 0.00 +0.135 C ATOM 41 C LIG 1 -8.541 2.491 -2.070 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -9.103 2.961 -0.835 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 -8.452 2.428 0.324 0.00 0.00 +0.182 C ENDBRANCH 30 39 ENDBRANCH 26 35 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 5 44 ATOM 44 C LIG 1 2.937 0.970 -2.774 0.00 0.00 +0.215 C BRANCH 44 45 ATOM 45 C LIG 1 4.120 1.776 -2.444 0.00 0.00 -0.075 C ATOM 46 C LIG 1 5.085 2.435 -2.170 0.00 0.00 -0.061 C BRANCH 46 47 ATOM 47 C LIG 1 6.226 3.216 -1.843 0.00 0.00 +0.062 A ATOM 48 C LIG 1 7.538 2.845 -2.008 0.00 0.00 +0.124 A ATOM 49 N LIG 1 8.281 3.899 -1.560 0.00 0.00 -0.273 N ATOM 50 C LIG 1 9.720 3.994 -1.522 0.00 0.00 +0.172 C ATOM 51 N LIG 1 7.537 4.932 -1.117 0.00 0.00 -0.179 NA ATOM 52 C LIG 1 6.280 4.508 -1.290 0.00 0.00 +0.151 A ENDBRANCH 46 47 ENDBRANCH 44 45 ENDBRANCH 5 44 TORSDOF 10