REMARK Name = BDB050629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.076 -2.331 -0.418 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.872 -2.120 -1.389 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.232 -1.885 0.572 0.00 0.00 +0.247 C ATOM 4 O LIG 1 0.470 -2.036 1.767 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.005 -1.171 0.151 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -1.378 -1.005 -1.180 0.00 0.00 +0.136 A ATOM 7 F LIG 1 -0.621 -1.488 -2.178 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -2.552 -0.327 -1.527 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.399 0.214 -0.546 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.013 0.041 0.796 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.838 -0.640 1.141 0.00 0.00 +0.016 A BRANCH 9 12 ATOM 12 C LIG 1 -4.694 0.970 -0.888 0.00 0.00 -0.003 C ATOM 13 C LIG 1 -5.917 0.262 -0.234 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -7.221 1.030 -0.514 0.00 0.00 -0.010 C ATOM 15 C LIG 1 -7.098 2.456 0.050 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -5.927 3.191 -0.622 0.00 0.00 -0.010 C ATOM 17 C LIG 1 -6.169 3.253 -2.137 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -6.284 1.831 -2.704 0.00 0.00 -0.010 C ATOM 19 C LIG 1 -7.455 1.102 -2.029 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -4.620 2.427 -0.344 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -4.981 1.065 -2.419 0.00 0.00 +0.015 C ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 2.331 -2.998 -0.138 0.00 0.00 +0.143 C BRANCH 22 24 ATOM 23 C LIG 1 4.606 -2.399 -1.114 0.00 0.00 +0.128 A ATOM 24 C LIG 1 3.514 -2.072 -0.297 0.00 0.00 +0.012 A ATOM 25 C LIG 1 3.566 -0.873 0.440 0.00 0.00 +0.015 A ATOM 26 C LIG 1 4.663 -0.005 0.346 0.00 0.00 -0.011 A ATOM 27 C LIG 1 5.718 -0.355 -0.497 0.00 0.00 +0.130 A ATOM 28 F LIG 1 6.778 0.459 -0.610 0.00 0.00 -0.205 F ATOM 29 C LIG 1 5.695 -1.533 -1.234 0.00 0.00 +0.084 A BRANCH 23 30 ATOM 30 O LIG 1 4.562 -3.550 -1.857 0.00 0.00 -0.492 OA BRANCH 30 32 ATOM 31 C LIG 1 5.280 -5.806 -2.134 0.00 0.00 +0.048 C ATOM 32 C LIG 1 5.563 -4.486 -1.440 0.00 0.00 +0.225 C ENDBRANCH 30 32 ENDBRANCH 23 30 BRANCH 26 33 ATOM 33 C LIG 1 4.709 1.268 1.160 0.00 0.00 +0.052 C BRANCH 33 34 ATOM 34 C LIG 1 5.461 1.096 2.490 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 4.724 0.219 3.481 0.00 0.00 +0.308 C ATOM 36 O LIG 1 5.246 -0.580 4.242 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 3.395 0.419 3.518 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 3.065 -0.237 4.168 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 5.842 2.433 3.149 0.00 0.00 +0.011 C ATOM 40 C LIG 1 4.684 3.385 3.413 0.00 0.00 +0.004 C ENDBRANCH 34 39 ENDBRANCH 33 34 ENDBRANCH 26 33 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 11