REMARK Name = BDB019918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.948 0.015 -0.272 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.606 -0.223 -0.587 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.079 0.651 -1.439 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.584 1.753 -1.995 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.930 2.001 -1.694 0.00 0.00 -0.026 A ATOM 6 C LIG 1 2.602 1.122 -0.829 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 3.499 -2.706 1.482 0.00 0.00 -0.271 N ATOM 8 N LIG 1 3.909 -1.746 2.328 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 3.394 -0.605 1.823 0.00 0.00 +0.173 A ATOM 10 C LIG 1 2.658 -0.871 0.628 0.00 0.00 +0.032 A ATOM 11 C LIG 1 2.742 -2.235 0.451 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 3.590 0.737 2.479 0.00 0.00 +0.437 C ATOM 13 F LIG 1 4.141 0.664 3.720 0.00 0.00 -0.164 F ATOM 14 F LIG 1 4.405 1.543 1.741 0.00 0.00 -0.164 F ATOM 15 F LIG 1 2.414 1.409 2.619 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 5.253 -4.410 1.186 0.00 0.00 +0.029 C ATOM 17 C LIG 1 3.871 -4.087 1.724 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 -1.504 0.428 -1.797 0.00 0.00 +0.245 C ATOM 19 N LIG 1 -2.287 -0.149 -0.820 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -1.946 -0.087 0.130 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -1.919 0.783 -2.894 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.723 -0.287 -0.998 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 -4.432 -0.492 0.335 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -3.946 -1.377 1.316 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -4.629 -1.548 2.522 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -4.004 -2.640 3.697 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -5.803 -0.841 2.761 0.00 0.00 +0.142 A ATOM 28 F LIG 1 -6.474 -0.992 3.912 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -6.305 0.035 1.805 0.00 0.00 +0.040 A ATOM 30 C LIG 1 -5.625 0.207 0.597 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -4.019 -1.359 -2.025 0.00 0.00 +0.014 C ATOM 32 C LIG 1 -3.568 -2.795 -1.867 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -5.036 -2.470 -1.863 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 2.638 3.215 -2.253 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 N LIG 1 2.579 4.321 -1.325 0.00 0.00 -0.295 N ATOM 36 C LIG 1 1.585 5.275 -1.263 0.00 0.00 +0.296 A ATOM 37 N LIG 1 0.565 5.478 -2.015 0.00 0.00 -0.250 NA ATOM 38 H LIG 1 0.538 4.792 -2.765 0.00 0.00 +0.191 HD ATOM 39 O LIG 1 1.798 6.125 -0.183 0.00 0.00 -0.431 OA ATOM 40 C LIG 1 2.963 5.590 0.372 0.00 0.00 +0.217 A ATOM 41 C LIG 1 3.433 4.534 -0.279 0.00 0.00 +0.129 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9