REMARK Name = BDB049453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.263 -0.453 2.664 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -4.218 -0.785 2.103 0.00 0.00 +0.220 C ATOM 3 N LIG 1 -3.671 -0.105 1.007 0.00 0.00 -0.268 N ATOM 4 C LIG 1 -2.524 -0.622 0.296 0.00 0.00 +0.082 A ATOM 5 C LIG 1 -2.151 -1.961 0.537 0.00 0.00 -0.020 A ATOM 6 C LIG 1 -1.090 -2.560 -0.167 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -0.375 -1.850 -1.128 0.00 0.00 +0.036 A ATOM 8 N LIG 1 0.743 -2.440 -1.756 0.00 0.00 -0.299 N ATOM 9 H LIG 1 0.686 -3.463 -1.794 0.00 0.00 +0.154 HD ATOM 10 C LIG 1 2.069 -2.056 -1.499 0.00 0.00 +0.130 A ATOM 11 N LIG 1 3.046 -3.071 -1.598 0.00 0.00 -0.199 N ATOM 12 C LIG 1 4.388 -2.823 -1.302 0.00 0.00 +0.178 A ATOM 13 N LIG 1 4.832 -1.588 -0.917 0.00 0.00 -0.211 NA ATOM 14 C LIG 1 3.952 -0.617 -0.848 0.00 0.00 +0.127 A ATOM 15 N LIG 1 4.370 0.639 -0.471 0.00 0.00 -0.307 N ATOM 16 C LIG 1 3.873 1.895 -1.013 0.00 0.00 +0.138 C ATOM 17 C LIG 1 3.991 2.887 0.146 0.00 0.00 +0.138 C ATOM 18 C LIG 1 5.246 2.403 0.874 0.00 0.00 +0.058 C ATOM 19 O LIG 1 2.862 2.821 1.020 0.00 0.00 -0.371 OA ATOM 20 C LIG 1 1.727 3.536 0.545 0.00 0.00 +0.187 C ATOM 21 C LIG 1 0.528 3.022 1.279 0.00 0.00 -0.000 C ATOM 22 C LIG 1 -0.608 2.525 0.758 0.00 0.00 +0.011 C ATOM 23 C LIG 1 -0.921 2.329 -0.699 0.00 0.00 +0.256 C ATOM 24 O LIG 1 -2.026 1.427 -0.893 0.00 0.00 -0.486 OA ATOM 25 C LIG 1 5.330 0.883 0.615 0.00 0.00 +0.103 C ATOM 26 C LIG 1 5.035 -4.024 -1.485 0.00 0.00 +0.105 A ATOM 27 CL LIG 1 6.681 -4.376 -1.290 0.00 0.00 -0.078 Cl ATOM 28 C LIG 1 4.040 -4.936 -1.867 0.00 0.00 +0.157 A ATOM 29 N LIG 1 2.826 -4.384 -1.926 0.00 0.00 -0.170 NA ATOM 30 C LIG 1 2.494 -0.837 -1.129 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -0.733 -0.523 -1.368 0.00 0.00 +0.070 A ATOM 32 C LIG 1 -2.932 -2.799 1.509 0.00 0.00 +0.046 C ATOM 33 C LIG 1 -1.758 0.105 -0.642 0.00 0.00 +0.144 A ATOM 34 C LIG 1 -3.408 -1.931 2.646 0.00 0.00 +0.101 C ENDROOT BRANCH 3 35 ATOM 35 C LIG 1 -4.399 1.078 0.547 0.00 0.00 +0.117 C BRANCH 35 36 ATOM 36 C LIG 1 -5.157 0.719 -0.723 0.00 0.00 +0.018 C ATOM 37 C LIG 1 -6.376 -0.231 -0.594 0.00 0.00 +0.080 C ATOM 38 C LIG 1 -7.082 0.635 -1.661 0.00 0.00 +0.250 C ATOM 39 F LIG 1 -6.924 0.223 -2.940 0.00 0.00 -0.206 F ATOM 40 F LIG 1 -8.405 0.840 -1.476 0.00 0.00 -0.206 F ATOM 41 C LIG 1 -6.156 1.793 -1.221 0.00 0.00 +0.080 C ENDBRANCH 35 36 ENDBRANCH 3 35 BRANCH 25 42 ATOM 42 C LIG 1 5.052 0.045 1.879 0.00 0.00 +0.178 C BRANCH 42 43 ATOM 43 O LIG 1 3.785 0.329 2.461 0.00 0.00 -0.393 OA ATOM 44 H LIG 1 3.632 -0.333 3.155 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 25 42 TORSDOF 4