REMARK Name = BDB047214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.686 -0.421 -0.924 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.017 0.234 0.351 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.402 -0.809 1.320 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.490 -2.251 0.832 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.898 -2.595 0.373 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.490 -1.619 -0.544 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.820 -1.692 -0.963 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.387 -0.864 -1.667 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.144 1.442 -0.152 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.246 1.385 -0.250 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.082 0.185 -0.323 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.178 0.330 -1.377 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.113 1.505 -1.052 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.413 2.582 -0.210 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.929 2.655 -0.527 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.711 2.494 -0.488 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.222 1.044 -0.270 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.356 0.619 -0.899 0.00 0.00 +0.121 A ATOM 19 C LIG 1 6.511 0.387 -2.266 0.00 0.00 +0.047 A ATOM 20 C LIG 1 7.742 -0.052 -2.771 0.00 0.00 +0.022 A ATOM 21 C LIG 1 8.822 -0.271 -1.909 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.665 -0.053 -0.539 0.00 0.00 +0.022 A ATOM 23 C LIG 1 7.436 0.389 -0.041 0.00 0.00 +0.047 A BRANCH 21 24 ATOM 24 C LIG 1 10.082 -0.720 -2.427 0.00 0.00 +0.099 C ATOM 25 N LIG 1 11.104 -1.085 -2.841 0.00 0.00 -0.191 NA ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 26 ATOM 26 C LIG 1 -4.615 -2.858 -0.565 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -5.507 -2.822 0.510 0.00 0.00 +0.070 A ATOM 28 C LIG 1 -6.236 -3.987 0.794 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -6.040 -5.111 0.003 0.00 0.00 +0.111 A ATOM 30 N LIG 1 -5.190 -5.151 -1.045 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -4.508 -4.016 -1.321 0.00 0.00 +0.124 A BRANCH 27 32 ATOM 32 C LIG 1 -5.673 -1.585 1.344 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -4.502 -1.160 1.889 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -6.507 -1.785 2.408 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -6.199 -0.533 0.669 0.00 0.00 -0.166 F ENDBRANCH 27 32 ENDBRANCH 7 26 BRANCH 1 36 ATOM 36 C LIG 1 -0.748 -0.767 -2.111 0.00 0.00 +0.027 C BRANCH 36 38 ATOM 37 C LIG 1 -2.115 0.079 -4.097 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -1.461 -1.120 -3.425 0.00 0.00 -0.001 C ENDBRANCH 36 38 ENDBRANCH 1 36 BRANCH 2 39 ATOM 39 O LIG 1 -2.183 0.780 1.057 0.00 0.00 -0.475 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.088 1.629 2.121 0.00 0.00 +0.122 A ATOM 41 C LIG 1 -0.926 2.008 2.790 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -0.993 2.895 3.872 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -2.222 3.416 4.302 0.00 0.00 +0.055 A ATOM 44 C LIG 1 -3.388 3.019 3.634 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -3.317 2.136 2.555 0.00 0.00 +0.046 A BRANCH 43 46 ATOM 46 C LIG 1 -2.305 4.372 5.466 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -1.088 4.810 5.896 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.905 3.816 6.555 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -3.021 5.495 5.177 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11