REMARK Name = BDB026226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.912 -0.097 -0.860 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.579 0.947 0.034 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.753 1.336 0.206 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.792 0.711 -0.510 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.438 -0.318 -1.396 0.00 0.00 +0.134 A ATOM 6 F LIG 1 2.375 -0.939 -2.132 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.114 -0.723 -1.570 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.388 -3.353 0.422 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.079 -2.064 -0.346 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.668 -2.046 -1.716 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -4.281 -3.190 -2.541 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.301 -0.768 -2.376 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.788 -0.439 -2.368 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.275 -0.467 -0.979 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.551 -1.762 -0.306 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.193 1.119 -0.326 0.00 0.00 +0.079 A ATOM 17 N LIG 1 4.085 0.113 -0.200 0.00 0.00 -0.214 NA ATOM 18 C LIG 1 5.382 0.411 -0.029 0.00 0.00 +0.218 A ATOM 19 N LIG 1 5.823 1.678 0.043 0.00 0.00 -0.223 NA ATOM 20 C LIG 1 4.917 2.663 -0.075 0.00 0.00 +0.116 A ATOM 21 C LIG 1 3.578 2.441 -0.264 0.00 0.00 +0.048 A BRANCH 18 22 ATOM 22 N LIG 1 6.294 -0.619 0.109 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.709 -0.258 -0.010 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.572 -1.527 0.049 0.00 0.00 +0.179 C ATOM 25 O LIG 1 8.284 -2.467 -1.000 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 6.924 -2.408 -1.461 0.00 0.00 +0.179 C ATOM 27 C LIG 1 5.923 -1.950 -0.388 0.00 0.00 +0.136 C ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.666 1.538 0.712 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.554 1.101 0.459 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.653 2.624 1.551 0.00 0.00 +0.249 C ATOM 31 O LIG 1 -0.696 3.312 1.876 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.984 2.988 2.088 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -3.710 2.123 2.927 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -4.971 2.542 3.386 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -5.465 3.796 3.036 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -6.665 4.179 3.489 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -4.730 4.659 2.233 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -3.482 4.258 1.758 0.00 0.00 +0.016 A BRANCH 33 39 ATOM 39 C LIG 1 -3.176 0.776 3.331 0.00 0.00 +0.372 C ATOM 40 F LIG 1 -3.338 -0.146 2.342 0.00 0.00 -0.204 F ATOM 41 F LIG 1 -3.818 0.256 4.416 0.00 0.00 -0.204 F ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6