REMARK Name = BDB005536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.288 0.799 -1.048 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.537 0.662 0.124 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.761 0.715 -0.277 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.116 0.630 0.303 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.926 0.833 -0.944 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.115 0.952 -2.111 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.443 1.106 -3.276 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.760 0.877 -1.622 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.497 0.902 -2.117 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.355 0.916 -0.930 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.081 1.148 0.253 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.440 1.376 1.410 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.479 1.202 0.255 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.339 1.488 1.721 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.192 1.033 -0.927 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.499 0.815 -2.112 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.099 0.759 -2.112 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.531 1.910 -0.939 0.00 0.00 +0.225 A ATOM 19 C LIG 1 2.743 0.777 -1.138 0.00 0.00 +0.079 A ATOM 20 C LIG 1 3.393 -0.410 -1.491 0.00 0.00 +0.022 A ATOM 21 C LIG 1 4.788 -0.449 -1.580 0.00 0.00 -0.018 A ATOM 22 C LIG 1 5.478 0.727 -1.309 0.00 0.00 +0.118 A ATOM 23 N LIG 1 4.885 1.902 -1.003 0.00 0.00 -0.220 NA BRANCH 18 25 ATOM 24 C LIG 1 3.762 4.214 -0.567 0.00 0.00 +0.279 C ATOM 25 O LIG 1 2.889 3.091 -0.614 0.00 0.00 -0.479 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 5.513 -1.724 -1.914 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 5.697 -2.647 -0.727 0.00 0.00 +0.309 C ATOM 28 O LIG 1 5.315 -2.429 0.413 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 6.351 -3.788 -1.054 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 6.604 -3.859 -1.995 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 31 ATOM 31 C LIG 1 -2.371 -0.716 0.969 0.00 0.00 -0.021 A ATOM 32 C LIG 1 -2.608 -0.777 2.352 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -2.833 -2.002 2.987 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.819 -3.189 2.249 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -2.580 -3.144 0.874 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -2.358 -1.919 0.239 0.00 0.00 +0.007 A BRANCH 34 37 ATOM 37 C LIG 1 -3.050 -4.445 2.900 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -3.236 -5.462 3.428 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 4 31 BRANCH 2 39 ATOM 39 C LIG 1 0.981 0.424 1.493 0.00 0.00 +0.083 C ATOM 40 C LIG 1 1.599 -0.961 1.677 0.00 0.00 +0.030 C ATOM 41 C LIG 1 1.867 1.525 2.070 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 9