REMARK Name = BDB005440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.154 0.440 0.473 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.140 -0.527 0.507 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.025 0.173 0.539 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.491 -0.049 0.574 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.923 1.373 0.771 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.874 2.310 0.617 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.935 3.529 0.585 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.687 1.494 0.540 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.651 1.672 0.470 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.288 1.733 0.814 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.151 1.238 1.814 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.666 0.461 3.008 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.523 1.537 1.738 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.022 2.351 0.721 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.151 2.888 -0.221 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.765 3.905 -1.467 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.790 2.594 -0.173 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.051 -0.640 -0.724 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.965 -1.722 -0.744 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.509 -2.377 0.496 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.459 -2.190 -1.980 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.053 -1.616 -3.183 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.670 -2.219 -4.673 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.158 -0.557 -3.180 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.668 -0.073 -1.966 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.272 -0.343 1.553 0.00 0.00 +0.131 A ATOM 27 C LIG 1 2.587 0.152 0.433 0.00 0.00 +0.060 A ATOM 28 C LIG 1 3.303 0.409 -0.742 0.00 0.00 +0.028 A ATOM 29 C LIG 1 4.679 0.153 -0.804 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.345 -0.375 0.311 0.00 0.00 +0.016 A ATOM 31 C LIG 1 4.639 -0.625 1.489 0.00 0.00 +0.047 A BRANCH 29 32 ATOM 32 C LIG 1 5.389 0.401 -2.086 0.00 0.00 +0.244 C ATOM 33 N LIG 1 6.713 0.766 -1.984 0.00 0.00 -0.309 N ATOM 34 H LIG 1 7.037 1.151 -1.104 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 4.793 0.288 -3.150 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 7.448 1.209 -3.155 0.00 0.00 +0.132 C BRANCH 36 37 ATOM 37 C LIG 1 8.951 1.215 -2.888 0.00 0.00 +0.174 C BRANCH 37 38 ATOM 38 O LIG 1 9.245 2.073 -1.785 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 10.207 2.028 -1.645 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 32 BRANCH 26 41 ATOM 40 C LIG 1 2.862 0.342 3.713 0.00 0.00 +0.277 C ATOM 41 O LIG 1 2.579 -0.630 2.701 0.00 0.00 -0.494 OA ENDBRANCH 26 41 ENDBRANCH 1 27 BRANCH 2 42 ATOM 42 C LIG 1 0.338 -1.974 0.493 0.00 0.00 +0.083 C ATOM 43 C LIG 1 -0.377 -2.681 1.646 0.00 0.00 +0.030 C ATOM 44 C LIG 1 -0.010 -2.597 -0.861 0.00 0.00 +0.030 C ENDBRANCH 2 42 TORSDOF 9