REMARK Name = BDB026318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.037 -1.298 0.556 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.453 -0.283 -0.241 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.886 -0.370 -0.633 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.675 -1.467 -0.245 0.00 0.00 +0.038 A ATOM 5 C LIG 1 1.089 -2.460 0.547 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.798 -3.521 0.964 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.246 -2.384 0.944 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.126 -2.034 2.740 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.661 -2.493 2.722 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.413 -3.687 1.903 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.016 -4.912 2.397 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.455 -3.465 0.444 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.698 -4.029 -0.264 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.274 -1.979 0.006 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.410 -1.178 0.903 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.697 -1.324 2.354 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.072 -1.520 -0.662 0.00 0.00 +0.081 A ATOM 18 N LIG 1 3.770 -0.355 -0.942 0.00 0.00 -0.243 NA ATOM 19 C LIG 1 5.010 -0.628 -1.294 0.00 0.00 +0.093 A ATOM 20 S LIG 1 5.391 -2.307 -1.361 0.00 0.00 -0.079 S ATOM 21 C LIG 1 3.799 -2.679 -0.846 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 6.047 0.405 -1.671 0.00 0.00 +0.147 C BRANCH 22 23 ATOM 23 N LIG 1 6.454 1.271 -0.548 0.00 0.00 -0.292 NA ATOM 24 C LIG 1 7.284 0.584 0.461 0.00 0.00 +0.113 C ATOM 25 C LIG 1 8.786 0.884 0.324 0.00 0.00 +0.175 C ATOM 26 O LIG 1 9.099 2.280 0.421 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.014 3.131 0.023 0.00 0.00 +0.175 C ATOM 28 C LIG 1 7.128 2.485 -1.051 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.309 0.789 -0.568 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.217 0.691 -0.118 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.042 1.900 -1.329 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.011 2.187 -1.881 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.196 2.852 -1.393 0.00 0.00 +0.062 A ATOM 34 C LIG 1 -2.046 4.263 -1.063 0.00 0.00 +0.036 A ATOM 35 C LIG 1 -3.131 5.059 -1.084 0.00 0.00 +0.080 A ATOM 36 C LIG 1 -4.467 4.540 -1.478 0.00 0.00 +0.252 A ATOM 37 O LIG 1 -5.431 5.300 -1.471 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.511 3.195 -1.837 0.00 0.00 -0.318 N ATOM 39 C LIG 1 -5.773 2.618 -2.274 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -3.390 2.381 -1.789 0.00 0.00 +0.102 A BRANCH 34 41 ATOM 41 C LIG 1 -0.690 4.802 -0.699 0.00 0.00 +0.372 C ATOM 42 F LIG 1 -0.011 5.183 -1.812 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -0.809 5.931 0.060 0.00 0.00 -0.204 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7