REMARK Name = BDB020030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.341 1.275 -0.007 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.459 -0.097 -0.259 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.717 -0.724 -0.250 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -3.856 0.065 -0.015 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -3.756 1.445 0.225 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -2.489 2.042 0.223 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.829 -2.164 -0.516 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -3.231 -3.108 0.431 0.00 0.00 +0.081 A ATOM 9 C LIG 1 -3.318 -4.449 0.023 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -2.990 -4.807 -1.280 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.577 -3.809 -2.140 0.00 0.00 +0.111 A ATOM 12 N LIG 1 -2.485 -2.511 -1.785 0.00 0.00 -0.254 NA BRANCH 8 13 ATOM 13 C LIG 1 -3.547 -2.719 1.844 0.00 0.00 +0.419 C ATOM 14 F LIG 1 -4.713 -2.028 1.963 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -3.681 -3.796 2.673 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.583 -1.947 2.421 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.063 1.191 0.358 0.00 0.00 -0.304 N ATOM 18 H LIG 1 0.888 0.309 0.812 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -0.020 1.964 0.003 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.048 3.160 -0.253 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 2.380 1.773 0.546 0.00 0.00 +0.107 C BRANCH 21 24 ATOM 22 C LIG 1 5.671 0.426 -0.860 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.614 1.274 -0.514 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.488 0.799 0.179 0.00 0.00 -0.020 A ATOM 25 C LIG 1 3.458 -0.561 0.520 0.00 0.00 +0.051 A ATOM 26 C LIG 1 4.506 -1.422 0.178 0.00 0.00 +0.124 A ATOM 27 C LIG 1 5.613 -0.925 -0.513 0.00 0.00 +0.091 A BRANCH 22 29 ATOM 28 C LIG 1 7.821 0.247 -1.866 0.00 0.00 +0.277 C ATOM 29 O LIG 1 6.692 1.043 -1.530 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 26 30 ATOM 30 O LIG 1 4.324 -2.717 0.583 0.00 0.00 -0.495 OA ATOM 31 C LIG 1 5.348 -3.648 0.253 0.00 0.00 +0.277 C ENDBRANCH 26 30 ENDBRANCH 21 24 BRANCH 21 32 ATOM 32 C LIG 1 2.467 2.330 1.950 0.00 0.00 +0.014 C ATOM 33 C LIG 1 2.490 1.461 3.188 0.00 0.00 +0.006 C ATOM 34 C LIG 1 3.700 2.278 2.826 0.00 0.00 +0.006 C ENDBRANCH 21 32 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 35 ATOM 35 C LIG 1 -5.002 2.275 0.440 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 N LIG 1 -5.656 2.564 -0.814 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -6.708 1.841 -1.316 0.00 0.00 +0.296 A ATOM 38 N LIG 1 -7.348 0.853 -0.801 0.00 0.00 -0.250 NA ATOM 39 H LIG 1 -8.065 0.590 -1.486 0.00 0.00 +0.191 HD ATOM 40 O LIG 1 -7.074 2.312 -2.570 0.00 0.00 -0.431 OA ATOM 41 C LIG 1 -6.139 3.338 -2.758 0.00 0.00 +0.217 A ATOM 42 C LIG 1 -5.299 3.497 -1.742 0.00 0.00 +0.129 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10