REMARK Name = BDB027348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.104 -0.682 0.757 0.00 0.00 +0.072 A ATOM 2 N LIG 1 1.910 -1.669 -0.140 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.669 -1.794 -0.666 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.431 -0.985 -0.353 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.215 0.014 0.608 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.073 0.164 1.156 0.00 0.00 +0.035 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.077 -0.419 2.402 0.00 0.00 +0.121 A ATOM 8 C LIG 1 5.897 -0.413 1.020 0.00 0.00 +0.058 A ATOM 9 C LIG 1 4.604 -0.479 0.447 0.00 0.00 +0.067 A ATOM 10 C LIG 1 3.471 -0.572 1.288 0.00 0.00 +0.012 A ATOM 11 C LIG 1 3.677 -0.576 2.681 0.00 0.00 +0.014 A ATOM 12 C LIG 1 4.960 -0.497 3.227 0.00 0.00 +0.046 A BRANCH 9 13 ATOM 13 C LIG 1 4.481 -0.448 -1.063 0.00 0.00 +0.418 C ATOM 14 F LIG 1 4.315 -1.676 -1.624 0.00 0.00 -0.166 F ATOM 15 F LIG 1 5.608 0.056 -1.657 0.00 0.00 -0.166 F ATOM 16 F LIG 1 3.473 0.344 -1.525 0.00 0.00 -0.166 F ENDBRANCH 9 13 BRANCH 7 18 ATOM 17 C LIG 1 8.449 -0.300 2.264 0.00 0.00 +0.277 C ATOM 18 O LIG 1 7.272 -0.352 3.061 0.00 0.00 -0.495 OA ENDBRANCH 7 18 ENDBRANCH 1 10 BRANCH 4 19 ATOM 19 N LIG 1 -1.711 -1.153 -0.932 0.00 0.00 -0.327 N ATOM 20 C LIG 1 -2.359 -2.399 -0.462 0.00 0.00 +0.129 C ATOM 21 C LIG 1 -3.896 -2.368 -0.803 0.00 0.00 +0.064 C ATOM 22 C LIG 1 -4.150 -1.463 -2.039 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -2.994 -1.520 -3.033 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -1.681 -1.032 -2.410 0.00 0.00 +0.105 C BRANCH 21 25 ATOM 25 N LIG 1 -4.349 -3.738 -1.143 0.00 0.00 -0.321 NA ATOM 26 H LIG 1 -4.353 -4.295 -0.282 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -3.697 -4.195 -1.778 0.00 0.00 +0.119 HD ENDBRANCH 21 25 BRANCH 21 28 ATOM 28 C LIG 1 -4.693 -1.849 0.433 0.00 0.00 +0.202 C BRANCH 28 29 ATOM 29 C LIG 1 -6.202 -1.671 0.209 0.00 0.00 +0.371 C ATOM 30 F LIG 1 -6.833 -2.867 0.118 0.00 0.00 -0.206 F ATOM 31 F LIG 1 -6.719 -1.073 1.322 0.00 0.00 -0.206 F ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 O LIG 1 -4.454 -2.738 1.555 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -5.227 -2.656 2.148 0.00 0.00 +0.210 HD ENDBRANCH 28 32 ENDBRANCH 21 28 ENDBRANCH 4 19 BRANCH 5 34 ATOM 34 C LIG 1 -1.310 0.947 1.059 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 N LIG 1 -1.341 2.161 0.270 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -0.644 3.310 0.523 0.00 0.00 +0.166 A ATOM 37 C LIG 1 -1.046 4.192 -0.467 0.00 0.00 +0.147 A ATOM 38 C LIG 1 -0.464 5.470 -0.445 0.00 0.00 +0.147 A ATOM 39 N LIG 1 0.448 5.749 0.515 0.00 0.00 -0.219 NA ATOM 40 C LIG 1 0.734 4.792 1.424 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -1.972 3.603 -1.306 0.00 0.00 -0.231 NA ATOM 42 N LIG 1 0.237 3.541 1.512 0.00 0.00 -0.216 NA ATOM 43 C LIG 1 -2.134 2.389 -0.823 0.00 0.00 +0.202 A BRANCH 38 44 ATOM 44 N LIG 1 -0.765 6.461 -1.372 0.00 0.00 -0.341 N ATOM 45 H LIG 1 -1.162 6.097 -2.230 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 -0.024 7.145 -1.448 0.00 0.00 +0.144 HD ENDBRANCH 38 44 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11