REMARK Name = BDB040802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 0.439 -2.909 0.00 0.00 +0.401 C ATOM 2 N LIG 1 -0.461 0.570 -4.052 0.00 0.00 -0.275 N ATOM 3 H LIG 1 0.103 0.750 -4.872 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 -0.172 0.230 -1.792 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.931 0.507 -4.155 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -2.762 1.349 -3.169 0.00 0.00 +0.129 C ATOM 7 N LIG 1 -3.675 0.235 -3.122 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.648 -0.697 -3.517 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 -4.694 0.015 -2.173 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.176 -1.273 -1.918 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -6.199 -1.481 -0.992 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -6.632 -2.733 -0.788 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -6.782 -0.424 -0.295 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -6.300 0.858 -0.560 0.00 0.00 +0.132 A ATOM 15 F LIG 1 -6.834 1.913 0.074 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.279 1.083 -1.484 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 -7.889 -0.673 0.705 0.00 0.00 +0.111 C ATOM 18 C LIG 1 -7.531 -0.173 2.103 0.00 0.00 +0.227 C ATOM 19 O LIG 1 -6.394 -0.210 2.567 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -8.578 0.257 2.885 0.00 0.00 -0.256 N ATOM 21 H LIG 1 -8.332 0.563 3.817 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 -9.920 0.186 2.613 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -10.756 0.478 3.463 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -10.304 -0.341 1.253 0.00 0.00 +0.097 C ATOM 25 C LIG 1 -9.213 -0.062 0.231 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 1.583 0.577 -3.217 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 3.786 0.451 -0.710 0.00 0.00 +0.058 C ATOM 28 C LIG 1 2.707 -0.614 -1.097 0.00 0.00 +0.064 C ATOM 29 C LIG 1 2.473 0.524 -2.125 0.00 0.00 +0.118 C ATOM 30 C LIG 1 4.025 0.603 -2.244 0.00 0.00 +0.064 C ATOM 31 C LIG 1 2.621 1.503 -0.945 0.00 0.00 +0.064 C BRANCH 27 33 ATOM 32 N LIG 1 5.662 -0.526 0.625 0.00 0.00 -0.274 N ATOM 33 C LIG 1 4.764 0.538 0.420 0.00 0.00 +0.226 C ATOM 34 O LIG 1 4.740 1.543 1.146 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 5.490 -1.813 -0.035 0.00 0.00 +0.138 C BRANCH 32 41 ATOM 36 C LIG 1 9.319 -0.440 5.079 0.00 0.00 +0.044 C ATOM 37 C LIG 1 8.400 -0.475 3.893 0.00 0.00 -0.050 A ATOM 38 C LIG 1 8.388 0.581 2.974 0.00 0.00 +0.008 A ATOM 39 C LIG 1 7.518 0.584 1.865 0.00 0.00 -0.029 A ATOM 40 C LIG 1 7.649 1.726 0.892 0.00 0.00 +0.045 C ATOM 41 C LIG 1 6.599 -0.474 1.710 0.00 0.00 +0.039 A ATOM 42 C LIG 1 6.624 -1.532 2.635 0.00 0.00 +0.024 A ATOM 43 C LIG 1 7.506 -1.530 3.718 0.00 0.00 +0.005 A ENDBRANCH 32 41 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7