REMARK Name = BDB030395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.306 -0.735 -1.549 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.433 -2.123 -1.498 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.560 -2.896 -1.962 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.572 -2.731 -0.967 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.589 -4.072 -0.905 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.644 -1.977 -0.465 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.521 -0.567 -0.530 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -1.364 0.042 -1.059 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.613 0.301 0.001 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -3.821 1.479 -0.696 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -3.624 1.472 -1.691 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -4.257 -0.072 0.976 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -5.052 2.109 -0.373 0.00 0.00 -0.274 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.835 3.378 0.275 0.00 0.00 +0.087 C ATOM 15 C LIG 1 -4.080 4.340 -0.652 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -6.238 3.942 0.539 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -4.107 3.214 1.614 0.00 0.00 +0.043 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 -3.833 -2.558 0.029 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -4.311 -1.969 0.727 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 -4.509 -3.765 -0.220 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -5.415 -4.249 0.740 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -5.632 -3.535 1.857 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -6.104 -5.449 0.578 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -5.888 -6.199 -0.572 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -6.900 -7.993 -0.842 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -4.997 -5.750 -1.546 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -4.313 -4.540 -1.367 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 0.943 -0.100 -2.112 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 3.074 0.955 0.885 0.00 0.00 +0.083 A ATOM 30 C LIG 1 2.363 0.182 -0.041 0.00 0.00 +0.149 A ATOM 31 F LIG 1 2.336 -1.153 0.114 0.00 0.00 -0.203 F ATOM 32 C LIG 1 1.694 0.760 -1.126 0.00 0.00 -0.006 A ATOM 33 C LIG 1 1.734 2.154 -1.267 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.416 2.937 -0.333 0.00 0.00 +0.002 A ATOM 35 C LIG 1 3.075 2.341 0.745 0.00 0.00 +0.027 A BRANCH 29 36 ATOM 36 N LIG 1 3.704 0.298 1.986 0.00 0.00 -0.217 N ATOM 37 H LIG 1 3.428 -0.673 2.141 0.00 0.00 +0.173 HD BRANCH 36 38 ATOM 38 S LIG 1 5.328 0.558 2.379 0.00 0.00 +0.051 S ATOM 39 O LIG 1 5.587 1.981 2.342 0.00 0.00 -0.155 OA ATOM 40 O LIG 1 5.513 -0.208 3.596 0.00 0.00 -0.155 OA BRANCH 38 41 ATOM 41 C LIG 1 6.436 -0.208 1.168 0.00 0.00 +0.130 C ATOM 42 C LIG 1 6.152 0.036 -0.292 0.00 0.00 +0.036 C ATOM 43 C LIG 1 5.825 -1.301 0.321 0.00 0.00 +0.036 C BRANCH 41 44 ATOM 44 C LIG 1 7.821 -0.369 1.700 0.00 0.00 +0.190 C BRANCH 44 46 ATOM 45 C LIG 1 8.883 1.618 0.904 0.00 0.00 +0.194 C ATOM 46 O LIG 1 8.448 0.870 2.028 0.00 0.00 -0.381 OA ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 12