REMARK Name = BDB026122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.360 1.183 -0.263 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.020 0.894 -0.358 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.960 1.925 -0.434 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -1.555 3.273 -0.427 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -0.179 3.538 -0.340 0.00 0.00 +0.134 A ATOM 6 F LIG 1 0.272 4.801 -0.367 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.768 2.517 -0.254 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 4.644 -0.136 -0.943 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.368 -0.976 -1.113 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.142 -1.942 -0.025 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 4.121 -3.009 0.070 0.00 0.00 +0.105 C ATOM 12 C LIG 1 2.688 -1.349 1.255 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.759 -1.249 2.351 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.991 0.040 1.103 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.261 0.099 -0.175 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.129 -0.053 -1.369 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -2.541 4.362 -0.500 0.00 0.00 +0.078 A ATOM 18 N LIG 1 -2.366 5.376 0.374 0.00 0.00 -0.218 NA ATOM 19 C LIG 1 -3.262 6.378 0.325 0.00 0.00 +0.232 A ATOM 20 N LIG 1 -4.316 6.452 -0.509 0.00 0.00 -0.227 NA ATOM 21 C LIG 1 -4.459 5.419 -1.356 0.00 0.00 +0.116 A ATOM 22 C LIG 1 -3.598 4.345 -1.394 0.00 0.00 +0.048 A BRANCH 19 23 ATOM 23 C LIG 1 -3.078 7.467 1.248 0.00 0.00 +0.140 C ATOM 24 N LIG 1 -2.933 8.349 1.995 0.00 0.00 -0.188 NA ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 25 ATOM 25 N LIG 1 -1.345 -0.478 -0.350 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -0.510 -1.058 -0.245 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -2.575 -1.063 -0.494 0.00 0.00 +0.250 C ATOM 28 O LIG 1 -3.640 -0.507 -0.728 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.510 -2.550 -0.406 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -2.147 -3.280 0.805 0.00 0.00 +0.073 A ATOM 31 C LIG 1 -2.119 -4.628 0.776 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -2.453 -5.367 -0.467 0.00 0.00 +0.249 A ATOM 33 O LIG 1 -2.417 -6.589 -0.507 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -2.805 -4.592 -1.543 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -3.050 -5.096 -2.388 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -2.840 -3.220 -1.522 0.00 0.00 +0.099 A BRANCH 30 37 ATOM 37 C LIG 1 -1.861 -2.513 2.059 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -2.822 -1.603 2.344 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.681 -1.847 1.980 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.764 -3.324 3.147 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 2 25 TORSDOF 6