REMARK Name = BDB057868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.410 -2.447 0.919 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -0.674 -1.598 -0.341 0.00 0.00 +0.076 C ATOM 3 C LIG 1 -2.103 -1.127 -0.401 0.00 0.00 -0.060 C ATOM 4 C LIG 1 -2.927 -1.472 -1.404 0.00 0.00 -0.000 C ATOM 5 C LIG 1 -4.329 -1.140 -1.388 0.00 0.00 -0.000 C ATOM 6 C LIG 1 -4.946 -0.755 -0.257 0.00 0.00 -0.062 C ATOM 7 C LIG 1 -4.148 -0.507 1.032 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -4.778 0.602 1.923 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -6.312 0.574 2.006 0.00 0.00 +0.008 C ATOM 10 C LIG 1 -6.958 0.573 0.607 0.00 0.00 -0.022 C ATOM 11 C LIG 1 -6.614 1.869 -0.164 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -8.492 0.293 0.591 0.00 0.00 +0.002 C ATOM 13 C LIG 1 -8.725 -0.345 -0.810 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -7.363 -0.834 -1.316 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -6.445 -0.702 -0.104 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -2.593 -0.275 0.777 0.00 0.00 -0.004 C ATOM 17 C LIG 1 -2.279 1.197 0.415 0.00 0.00 +0.016 C ATOM 18 C LIG 1 -1.782 -0.644 2.057 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.372 -2.120 2.075 0.00 0.00 +0.046 C ENDROOT BRANCH 12 20 ATOM 20 C LIG 1 -9.474 1.464 0.861 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -9.278 2.121 2.228 0.00 0.00 +0.012 C BRANCH 20 22 ATOM 22 C LIG 1 -10.910 0.976 0.786 0.00 0.00 -0.027 C ATOM 23 C LIG 1 -11.821 1.466 -0.071 0.00 0.00 -0.027 C BRANCH 23 24 ATOM 24 C LIG 1 -13.275 1.053 -0.206 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -13.800 0.195 0.956 0.00 0.00 +0.012 C BRANCH 24 26 ATOM 26 C LIG 1 -13.595 0.386 -1.577 0.00 0.00 -0.011 C ATOM 27 C LIG 1 -13.412 1.362 -2.746 0.00 0.00 +0.008 C ATOM 28 C LIG 1 -12.790 -0.890 -1.845 0.00 0.00 +0.008 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 12 20 BRANCH 1 29 ATOM 29 O LIG 1 0.926 -2.182 1.404 0.00 0.00 -0.461 OA BRANCH 29 30 ATOM 30 C LIG 1 1.935 -2.819 0.750 0.00 0.00 +0.307 C ATOM 31 O LIG 1 1.800 -3.555 -0.216 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 C LIG 1 3.261 -2.466 1.373 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 3.871 -1.218 0.741 0.00 0.00 +0.011 C BRANCH 33 34 ATOM 34 C LIG 1 4.514 -1.516 -0.617 0.00 0.00 +0.001 C BRANCH 34 35 ATOM 35 C LIG 1 5.119 -0.282 -1.296 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 6.208 0.451 -0.506 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C LIG 1 7.393 -0.406 -0.051 0.00 0.00 +0.000 C BRANCH 37 38 ATOM 38 C LIG 1 8.164 -1.124 -1.165 0.00 0.00 -0.000 C BRANCH 38 39 ATOM 39 C LIG 1 8.729 -0.231 -2.275 0.00 0.00 -0.000 C BRANCH 39 40 ATOM 40 C LIG 1 9.738 0.837 -1.835 0.00 0.00 -0.000 C BRANCH 40 41 ATOM 41 C LIG 1 11.209 0.412 -1.929 0.00 0.00 -0.000 C BRANCH 41 42 ATOM 42 C LIG 1 11.672 -0.672 -0.955 0.00 0.00 -0.000 C BRANCH 42 43 ATOM 43 C LIG 1 11.509 -0.344 0.530 0.00 0.00 -0.000 C BRANCH 43 44 ATOM 44 C LIG 1 12.207 0.924 1.037 0.00 0.00 -0.000 C BRANCH 44 45 ATOM 45 C LIG 1 13.737 0.849 1.084 0.00 0.00 -0.000 C BRANCH 45 46 ATOM 46 C LIG 1 14.422 1.367 -0.183 0.00 0.00 -0.000 C BRANCH 46 48 ATOM 47 C LIG 1 16.631 1.885 -1.281 0.00 0.00 +0.004 C ATOM 48 C LIG 1 15.944 1.369 -0.027 0.00 0.00 -0.003 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 22