REMARK Name = BDB029098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.625 -0.638 1.856 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.090 -1.505 0.906 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.147 -0.904 0.258 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.801 -1.639 -0.807 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.237 -2.901 -1.027 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.162 -3.369 -0.283 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.811 -3.722 -2.072 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.758 -1.201 -1.441 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.330 0.388 0.830 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.556 -2.727 0.672 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.371 0.515 1.821 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.298 1.428 0.523 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.920 2.767 0.371 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.639 3.140 0.516 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.867 3.733 0.044 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.494 5.013 -0.113 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.203 3.391 -0.151 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.599 2.062 0.001 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.649 1.090 0.355 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.006 1.640 -0.198 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.954 2.253 0.269 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.183 0.494 -0.927 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.136 0.252 -1.165 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.434 0.070 -1.460 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.089 4.362 -0.528 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.626 5.220 -0.520 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.540 -0.914 2.781 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.172 -1.468 1.143 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.515 -2.179 0.881 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.180 -0.619 2.180 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.525 0.271 2.650 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.531 -0.532 -0.248 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.705 -1.499 -1.173 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.734 -2.429 -1.320 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.566 -2.454 -0.580 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.419 -3.709 -0.866 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.368 -1.458 0.378 0.00 0.00 +0.057 A ATOM 38 C LIG 1 2.364 -0.488 0.525 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 N LIG 1 7.439 0.810 0.562 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 6.786 1.334 -0.662 0.00 0.00 +0.106 C ATOM 41 C LIG 1 5.545 0.528 -1.155 0.00 0.00 +0.086 C ATOM 42 C LIG 1 4.970 1.214 -2.399 0.00 0.00 +0.029 C ATOM 43 N LIG 1 4.505 0.464 -0.094 0.00 0.00 -0.310 N ATOM 44 C LIG 1 5.020 0.618 1.287 0.00 0.00 +0.122 C ATOM 45 C LIG 1 6.462 0.076 1.399 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 9.815 0.775 -0.166 0.00 0.00 +0.020 C ATOM 47 C LIG 1 8.604 -0.038 0.280 0.00 0.00 +0.081 C ENDBRANCH 39 47 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8