REMARK Name = BDB020355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.054 1.552 -0.740 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.194 0.969 -0.575 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.339 1.884 -0.400 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -2.671 1.317 -0.926 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.924 -0.088 -0.572 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.863 -0.802 0.135 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.484 -0.465 -0.460 0.00 0.00 +0.127 C ATOM 8 O LIG 1 1.164 2.786 -0.720 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.167 -0.616 -0.782 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.345 -1.879 -0.314 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.581 -2.310 -0.880 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -6.263 -0.999 -1.252 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -7.035 -1.078 -2.559 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -5.156 -0.035 -1.385 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.371 -3.154 0.094 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.353 -2.891 1.472 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.113 -3.662 2.355 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.895 -4.708 1.871 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.923 -4.981 0.506 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.169 -4.207 -0.379 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -1.472 2.318 1.079 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -2.202 3.473 1.270 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -2.304 4.117 0.496 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.005 1.674 2.018 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.366 4.012 2.600 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -3.260 5.207 2.523 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -4.963 5.016 2.450 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -5.214 6.707 2.389 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -4.028 7.406 2.422 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -2.898 6.541 2.498 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 31 ATOM 31 C LIG 1 2.335 0.705 -0.983 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 2.255 -0.114 -2.214 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 1.470 -0.755 -2.155 0.00 0.00 +0.123 HD BRANCH 32 35 ATOM 34 C LIG 1 3.537 1.250 -3.839 0.00 0.00 +0.023 C ATOM 35 C LIG 1 2.174 0.669 -3.455 0.00 0.00 +0.048 C ATOM 36 C LIG 1 1.682 -0.255 -4.574 0.00 0.00 +0.023 C ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 2.741 -0.143 0.239 0.00 0.00 +0.031 C BRANCH 37 38 ATOM 38 C LIG 1 4.268 -0.226 0.457 0.00 0.00 -0.007 C ATOM 39 C LIG 1 5.011 -0.917 -0.703 0.00 0.00 +0.019 C ATOM 40 C LIG 1 6.249 -1.707 -0.256 0.00 0.00 +0.085 C ATOM 41 N LIG 1 6.934 -1.027 0.840 0.00 0.00 -0.300 NA ATOM 42 C LIG 1 6.106 -0.935 2.049 0.00 0.00 +0.085 C ATOM 43 C LIG 1 4.595 -0.939 1.772 0.00 0.00 +0.019 C BRANCH 41 44 ATOM 44 C LIG 1 8.316 -1.493 1.056 0.00 0.00 +0.050 C ATOM 45 C LIG 1 8.444 -2.979 1.421 0.00 0.00 +0.024 C ATOM 46 C LIG 1 9.055 -0.634 2.092 0.00 0.00 +0.024 C ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 1 31 TORSDOF 11