REMARK Name = BDB043119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.368 1.722 -0.253 0.00 0.00 +0.201 C ATOM 2 C LIG 1 -1.761 0.903 -1.536 0.00 0.00 +0.166 C ATOM 3 N LIG 1 -2.584 -0.283 -1.210 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -2.046 -1.533 -1.522 0.00 0.00 +0.249 C ATOM 5 O LIG 1 -1.040 -1.693 -2.212 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -3.646 0.022 -0.224 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -2.974 0.246 1.148 0.00 0.00 +0.032 C ATOM 8 C LIG 1 -1.545 0.832 1.008 0.00 0.00 +0.061 C ENDROOT BRANCH 1 13 ATOM 9 N LIG 1 3.751 0.071 -0.783 0.00 0.00 -0.324 N ATOM 10 C LIG 1 2.456 -0.468 -1.226 0.00 0.00 +0.124 C ATOM 11 C LIG 1 1.314 0.073 -0.344 0.00 0.00 +0.127 C ATOM 12 N LIG 1 1.210 1.538 -0.407 0.00 0.00 -0.295 N ATOM 13 C LIG 1 0.061 2.309 -0.505 0.00 0.00 +0.261 C ATOM 14 O LIG 1 0.176 3.505 -0.815 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 2.492 2.232 -0.610 0.00 0.00 +0.127 C ATOM 16 C LIG 1 3.730 1.423 -0.180 0.00 0.00 +0.124 C BRANCH 9 18 ATOM 17 C LIG 1 6.211 -0.153 -0.742 0.00 0.00 +0.142 A ATOM 18 C LIG 1 4.949 -0.377 -1.349 0.00 0.00 +0.072 A ATOM 19 C LIG 1 4.962 -1.103 -2.552 0.00 0.00 +0.027 A ATOM 20 C LIG 1 6.156 -1.510 -3.164 0.00 0.00 +0.002 A ATOM 21 C LIG 1 7.379 -1.199 -2.589 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.409 -0.515 -1.381 0.00 0.00 +0.047 A BRANCH 17 23 ATOM 23 O LIG 1 6.239 0.443 0.497 0.00 0.00 -0.488 OA BRANCH 23 24 ATOM 24 C LIG 1 7.012 -0.248 1.482 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 6.524 -1.675 1.769 0.00 0.00 +0.200 C BRANCH 25 27 ATOM 26 C LIG 1 8.516 -2.865 2.286 0.00 0.00 +0.194 C ATOM 27 O LIG 1 7.309 -2.303 2.789 0.00 0.00 -0.380 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 4 28 ATOM 28 C LIG 1 -2.658 -2.768 -1.021 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -3.365 -3.633 -1.861 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -3.840 -4.834 -1.318 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -3.564 -5.126 0.012 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -2.841 -4.323 0.821 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -2.389 -3.169 0.279 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -3.549 -3.339 -3.324 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -2.494 -3.765 -4.072 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.726 -2.026 -3.623 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.642 -3.973 -3.845 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 4 28 BRANCH 6 38 ATOM 38 C LIG 1 -4.895 -0.836 -0.300 0.00 0.00 -0.027 A ATOM 39 C LIG 1 -5.591 -0.913 -1.521 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.749 -1.683 -1.647 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.247 -2.372 -0.546 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.589 -2.286 0.679 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.428 -1.517 0.805 0.00 0.00 +0.005 A ENDBRANCH 6 38 BRANCH 1 44 ATOM 44 O LIG 1 -2.373 2.778 -0.213 0.00 0.00 -0.475 OA BRANCH 44 45 ATOM 45 C LIG 1 -2.478 3.684 0.798 0.00 0.00 +0.122 A ATOM 46 C LIG 1 -3.703 4.355 0.834 0.00 0.00 +0.046 A ATOM 47 C LIG 1 -3.962 5.326 1.803 0.00 0.00 +0.016 A ATOM 48 C LIG 1 -2.990 5.654 2.755 0.00 0.00 +0.055 A ATOM 49 C LIG 1 -1.764 4.975 2.721 0.00 0.00 +0.016 A ATOM 50 C LIG 1 -1.508 4.005 1.744 0.00 0.00 +0.046 A BRANCH 48 51 ATOM 51 C LIG 1 -3.269 6.702 3.803 0.00 0.00 +0.417 C ATOM 52 F LIG 1 -3.998 7.748 3.325 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -3.976 6.205 4.854 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -2.142 7.248 4.336 0.00 0.00 -0.166 F ENDBRANCH 48 51 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 12