REMARK Name = BDB032143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.394 0.914 0.183 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.506 -0.060 0.618 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.536 -0.711 1.644 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.484 -0.199 -0.424 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.838 0.632 -1.481 0.00 0.00 +0.017 A ATOM 6 C LIG 1 -2.037 0.689 -2.596 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -0.881 -0.090 -2.651 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -0.532 -0.945 -1.579 0.00 0.00 -0.007 A ATOM 9 F LIG 1 -2.358 1.487 -3.622 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -1.349 -0.991 -0.439 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.114 1.333 -1.186 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -8.996 0.501 3.185 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -7.974 0.672 2.527 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -7.721 -0.078 1.406 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -8.404 -0.791 1.186 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -6.696 0.071 0.500 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -6.677 -0.595 -0.534 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -5.684 1.187 0.808 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -5.599 1.432 2.314 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -6.983 1.766 2.849 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 0.732 -1.765 -1.646 0.00 0.00 +0.269 C BRANCH 21 22 ATOM 22 O LIG 1 1.803 -0.939 -1.182 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 3.015 -1.552 -1.211 0.00 0.00 +0.405 C ATOM 24 N LIG 1 3.945 -0.669 -0.740 0.00 0.00 -0.251 N ATOM 25 H LIG 1 3.551 0.223 -0.475 0.00 0.00 +0.158 HD ATOM 26 O LIG 1 3.191 -2.696 -1.600 0.00 0.00 -0.226 OA BRANCH 24 27 ATOM 27 C LIG 1 5.329 -0.857 -0.588 0.00 0.00 +0.040 A ATOM 28 C LIG 1 6.071 0.219 -0.078 0.00 0.00 +0.072 A ATOM 29 C LIG 1 7.458 0.128 0.110 0.00 0.00 +0.167 A ATOM 30 C LIG 1 8.095 -1.066 -0.222 0.00 0.00 +0.165 A ATOM 31 F LIG 1 9.416 -1.223 -0.069 0.00 0.00 -0.202 F ATOM 32 C LIG 1 7.373 -2.143 -0.729 0.00 0.00 +0.044 A ATOM 33 C LIG 1 5.992 -2.040 -0.912 0.00 0.00 +0.026 A BRANCH 29 34 ATOM 34 O LIG 1 8.026 1.264 0.613 0.00 0.00 -0.403 OA BRANCH 34 35 ATOM 35 C LIG 1 9.427 1.272 0.843 0.00 0.00 +0.575 C ATOM 36 F LIG 1 9.760 2.486 1.338 0.00 0.00 -0.133 F ATOM 37 F LIG 1 10.112 1.096 -0.305 0.00 0.00 -0.133 F ATOM 38 F LIG 1 9.778 0.346 1.757 0.00 0.00 -0.133 F ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 7