REMARK Name = BDB062685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.701 -0.996 0.893 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -0.957 0.112 -0.208 0.00 0.00 +0.038 C ATOM 3 C LIG 1 0.555 0.536 -0.428 0.00 0.00 +0.061 C ATOM 4 C LIG 1 1.252 0.331 0.938 0.00 0.00 +0.149 C ATOM 5 N LIG 1 0.267 -0.362 1.802 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.776 -1.092 2.316 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.531 -0.410 -1.548 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -1.909 0.489 -2.566 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -1.764 1.810 -2.392 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.425 0.066 -3.789 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -2.575 -1.290 -4.029 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -3.211 -1.833 -5.531 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -2.209 -2.215 -3.057 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.690 -1.780 -1.830 0.00 0.00 +0.008 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.884 1.874 -1.072 0.00 0.00 -0.005 A ATOM 16 C LIG 1 1.300 1.913 -2.414 0.00 0.00 +0.145 A ATOM 17 F LIG 1 1.411 0.761 -3.095 0.00 0.00 -0.204 F ATOM 18 C LIG 1 1.623 3.116 -3.043 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 2.146 3.135 -4.682 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 1.539 4.313 -2.337 0.00 0.00 +0.023 A ATOM 21 C LIG 1 1.137 4.299 -1.002 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.817 3.091 -0.373 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 2.534 -0.533 0.795 0.00 0.00 +0.235 C ATOM 24 N LIG 1 3.530 0.095 0.065 0.00 0.00 -0.284 N ATOM 25 H LIG 1 3.332 1.031 -0.270 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.599 -1.649 1.307 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.795 -0.419 -0.283 0.00 0.00 +0.033 A ATOM 28 C LIG 1 5.267 -1.673 0.113 0.00 0.00 +0.024 A ATOM 29 C LIG 1 6.537 -2.110 -0.280 0.00 0.00 +0.017 A ATOM 30 C LIG 1 7.338 -1.300 -1.086 0.00 0.00 +0.059 A ATOM 31 C LIG 1 6.885 -0.037 -1.476 0.00 0.00 +0.017 A ATOM 32 C LIG 1 5.617 0.397 -1.076 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 8.676 -1.793 -1.483 0.00 0.00 +0.337 C ATOM 34 O LIG 1 9.426 -2.374 -0.721 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 8.953 -1.561 -2.783 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 8.193 -1.252 -3.311 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 37 ATOM 37 C LIG 1 -1.942 -1.522 1.646 0.00 0.00 +0.025 C BRANCH 37 39 ATOM 38 C LIG 1 -3.203 -3.249 2.946 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -1.782 -2.741 2.607 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -1.104 -2.357 3.934 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.004 -3.893 1.952 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 BRANCH 2 42 ATOM 42 C LIG 1 -1.832 1.278 0.384 0.00 0.00 +0.115 C BRANCH 42 43 ATOM 43 N LIG 1 -3.279 1.023 0.310 0.00 0.00 -0.342 N ATOM 44 H LIG 1 -3.557 0.052 0.399 0.00 0.00 +0.146 HD BRANCH 43 45 ATOM 45 C LIG 1 -4.175 1.898 0.925 0.00 0.00 +0.046 A ATOM 46 C LIG 1 -3.888 3.219 1.288 0.00 0.00 +0.137 A ATOM 47 N LIG 1 -4.771 4.094 1.836 0.00 0.00 -0.220 NA ATOM 48 C LIG 1 -6.015 3.627 1.994 0.00 0.00 +0.212 A ATOM 49 C LIG 1 -6.444 2.367 1.644 0.00 0.00 +0.069 A ATOM 50 C LIG 1 -5.506 1.499 1.090 0.00 0.00 +0.029 A BRANCH 48 51 ATOM 51 O LIG 1 -6.875 4.521 2.538 0.00 0.00 -0.492 OA ATOM 52 H LIG 1 -6.272 5.279 2.647 0.00 0.00 +0.294 HD ENDBRANCH 48 51 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 12