REMARK Name = BDB019869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.160 0.736 0.088 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.159 1.708 0.003 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.134 1.352 -0.391 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -1.409 0.019 -0.723 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -0.414 -0.972 -0.642 0.00 0.00 -0.026 A ATOM 6 C LIG 1 0.879 -0.596 -0.244 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.184 2.349 -0.447 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.487 2.376 0.137 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.132 3.516 -0.193 0.00 0.00 -0.166 NA ATOM 10 N LIG 1 -3.256 4.193 -0.958 0.00 0.00 -0.268 N ATOM 11 C LIG 1 -2.073 3.538 -1.133 0.00 0.00 +0.117 A BRANCH 8 12 ATOM 12 C LIG 1 -4.104 1.322 1.017 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -4.553 0.257 0.298 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -3.215 0.826 1.924 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.165 1.773 1.741 0.00 0.00 -0.164 F ENDBRANCH 8 12 BRANCH 10 16 ATOM 16 C LIG 1 -3.613 5.497 -1.510 0.00 0.00 +0.101 C ATOM 17 C LIG 1 -3.877 6.518 -0.404 0.00 0.00 +0.032 C ATOM 18 C LIG 1 -4.798 5.393 -2.469 0.00 0.00 +0.032 C ENDBRANCH 10 16 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 3.224 0.264 1.274 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.789 -0.588 1.592 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.521 1.163 0.505 0.00 0.00 +0.245 C ATOM 22 O LIG 1 2.936 2.270 0.186 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 4.590 0.515 1.693 0.00 0.00 +0.107 C BRANCH 23 30 ATOM 24 C LIG 1 6.133 -3.272 -1.343 0.00 0.00 +0.047 C ATOM 25 C LIG 1 6.335 -1.915 -0.743 0.00 0.00 -0.015 A ATOM 26 C LIG 1 7.498 -1.193 -1.014 0.00 0.00 +0.126 A ATOM 27 F LIG 1 8.426 -1.706 -1.835 0.00 0.00 -0.205 F ATOM 28 C LIG 1 7.720 0.056 -0.446 0.00 0.00 +0.039 A ATOM 29 C LIG 1 6.771 0.599 0.420 0.00 0.00 +0.008 A ATOM 30 C LIG 1 5.593 -0.104 0.729 0.00 0.00 -0.027 A ATOM 31 C LIG 1 5.392 -1.367 0.139 0.00 0.00 +0.011 A ENDBRANCH 23 30 BRANCH 23 32 ATOM 32 C LIG 1 4.728 0.068 3.130 0.00 0.00 +0.014 C ATOM 33 C LIG 1 4.726 -1.383 3.560 0.00 0.00 +0.006 C ATOM 34 C LIG 1 5.974 -0.556 3.719 0.00 0.00 +0.006 C ENDBRANCH 23 32 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 5 35 ATOM 35 C LIG 1 -0.703 -2.409 -1.031 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 N LIG 1 -1.939 -2.898 -0.454 0.00 0.00 -0.313 N ATOM 37 C LIG 1 -3.176 -2.979 -1.119 0.00 0.00 +0.204 A ATOM 38 N LIG 1 -3.464 -2.694 -2.340 0.00 0.00 -0.268 NA ATOM 39 H LIG 1 -2.634 -2.389 -2.842 0.00 0.00 +0.190 HD ATOM 40 N LIG 1 -4.061 -3.416 -0.123 0.00 0.00 -0.314 N ATOM 41 C LIG 1 -3.419 -3.473 1.100 0.00 0.00 +0.107 A ATOM 42 C LIG 1 -2.125 -3.186 0.898 0.00 0.00 +0.107 A BRANCH 40 43 ATOM 43 C LIG 1 -5.501 -3.228 -0.232 0.00 0.00 +0.090 C ATOM 44 C LIG 1 -6.332 -4.079 -1.154 0.00 0.00 +0.027 C ATOM 45 C LIG 1 -6.480 -4.226 0.331 0.00 0.00 +0.027 C ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10