REMARK Name = BDB030556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.489 -0.358 -0.220 0.00 0.00 +0.160 A ATOM 2 C LIG 1 1.496 0.314 -0.913 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.417 1.651 -1.026 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.570 -0.420 -1.413 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.601 -1.760 -1.229 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.574 -2.326 -0.579 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.509 -1.692 -0.072 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.621 0.372 0.244 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -0.288 1.279 0.573 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -1.520 -0.262 1.219 0.00 0.00 +0.137 C BRANCH 10 14 ATOM 11 N LIG 1 -5.629 -0.452 0.498 0.00 0.00 -0.290 NA ATOM 12 C LIG 1 -4.579 0.420 -0.057 0.00 0.00 +0.088 C ATOM 13 C LIG 1 -3.387 -0.377 -0.579 0.00 0.00 +0.051 C ATOM 14 C LIG 1 -2.666 -1.103 0.573 0.00 0.00 +0.084 C ATOM 15 C LIG 1 -3.667 -1.496 1.680 0.00 0.00 +0.051 C ATOM 16 C LIG 1 -5.074 -1.680 1.113 0.00 0.00 +0.088 C BRANCH 14 17 ATOM 17 O LIG 1 -2.145 -2.334 0.044 0.00 0.00 -0.387 OA ATOM 18 H LIG 1 -1.227 -2.144 -0.241 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 11 19 ATOM 19 C LIG 1 -6.551 0.273 1.431 0.00 0.00 +0.168 C BRANCH 19 23 ATOM 20 N LIG 1 -8.242 -1.281 0.530 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -9.011 -1.925 0.653 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.538 -1.488 -0.171 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -7.838 -0.559 1.620 0.00 0.00 +0.230 C ATOM 24 O LIG 1 -8.522 -0.513 2.639 0.00 0.00 -0.274 OA ENDBRANCH 19 23 BRANCH 19 25 ATOM 25 C LIG 1 -7.052 1.662 0.965 0.00 0.00 +0.184 C BRANCH 25 26 ATOM 26 O LIG 1 -7.612 2.401 2.056 0.00 0.00 -0.393 OA ATOM 27 H LIG 1 -8.315 1.851 2.457 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 28 ATOM 28 N LIG 1 3.627 0.175 -2.142 0.00 0.00 -0.305 N BRANCH 28 29 ATOM 29 C LIG 1 3.668 1.617 -2.432 0.00 0.00 +0.075 C ATOM 30 C LIG 1 2.773 2.221 -3.483 0.00 0.00 +0.024 C ATOM 31 C LIG 1 4.249 2.149 -3.717 0.00 0.00 +0.024 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 4.897 -0.560 -2.159 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 5.742 -0.272 -0.931 0.00 0.00 -0.030 A ATOM 34 C LIG 1 6.633 0.811 -0.915 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.400 1.085 0.220 0.00 0.00 +0.013 A ATOM 36 C LIG 1 7.287 0.287 1.367 0.00 0.00 +0.055 A ATOM 37 C LIG 1 6.402 -0.801 1.349 0.00 0.00 +0.013 A ATOM 38 C LIG 1 5.635 -1.073 0.213 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 8.130 0.570 2.585 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.539 0.180 3.749 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.416 1.893 2.742 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.332 -0.070 2.544 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 4 28 TORSDOF 13