REMARK Name = BDB060199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.899 1.094 1.156 0.00 0.00 +0.057 A ATOM 2 C LIG 1 0.577 1.371 1.485 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -0.341 2.412 0.942 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -1.693 1.956 1.503 0.00 0.00 +0.111 C ATOM 5 N LIG 1 -1.442 1.033 2.631 0.00 0.00 -0.314 N ATOM 6 C LIG 1 -0.097 0.636 2.470 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.571 -0.357 3.174 0.00 0.00 +0.023 A ATOM 8 C LIG 1 1.900 -0.645 2.854 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.553 0.065 1.840 0.00 0.00 +0.025 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.434 -0.038 2.902 0.00 0.00 +0.192 C BRANCH 10 11 ATOM 11 C LIG 1 -3.792 0.579 3.233 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -4.789 0.781 2.263 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -6.011 1.377 2.593 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -6.249 1.773 3.909 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -5.265 1.593 4.883 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.044 1.009 4.547 0.00 0.00 +0.006 A BRANCH 13 17 ATOM 17 O LIG 1 -6.882 1.512 1.545 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -8.086 2.225 1.801 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 10 11 BRANCH 10 19 ATOM 19 C LIG 1 -2.510 -1.144 1.804 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.114 -2.345 2.229 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.646 -2.389 3.094 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -2.107 -1.000 0.656 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -3.367 -3.664 1.253 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -2.072 -4.128 0.795 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -4.234 -4.557 1.994 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.279 -3.026 -0.125 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -5.529 -2.429 0.069 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -6.210 -1.925 -1.046 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -5.660 -2.020 -2.335 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -6.416 -1.488 -3.519 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -4.421 -2.645 -2.509 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.727 -3.142 -1.407 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -5.990 -2.315 1.353 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -7.398 -2.173 1.516 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 5 10 BRANCH 1 35 ATOM 35 N LIG 1 2.600 1.702 0.053 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 2.879 3.389 0.199 0.00 0.00 +0.075 S ATOM 37 O LIG 1 1.831 4.097 -0.506 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 3.201 3.700 1.575 0.00 0.00 -0.150 OA BRANCH 36 42 ATOM 39 C LIG 1 6.744 3.769 -2.196 0.00 0.00 +0.120 A ATOM 40 C LIG 1 5.520 4.047 -2.811 0.00 0.00 +0.047 A ATOM 41 C LIG 1 4.332 3.958 -2.080 0.00 0.00 +0.032 A ATOM 42 C LIG 1 4.381 3.579 -0.735 0.00 0.00 +0.109 A ATOM 43 C LIG 1 5.605 3.348 -0.102 0.00 0.00 +0.032 A ATOM 44 C LIG 1 6.786 3.448 -0.838 0.00 0.00 +0.047 A BRANCH 39 46 ATOM 45 C LIG 1 7.942 3.352 -4.170 0.00 0.00 +0.277 C ATOM 46 O LIG 1 7.956 3.830 -2.829 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 36 42 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 2.143 1.230 -1.295 0.00 0.00 +0.228 C BRANCH 47 48 ATOM 48 C LIG 1 3.253 0.618 -2.128 0.00 0.00 +0.251 C ATOM 49 N LIG 1 4.457 0.390 -1.451 0.00 0.00 -0.184 N ATOM 50 H LIG 1 4.514 0.579 -0.453 0.00 0.00 +0.177 HD ATOM 51 O LIG 1 3.080 0.306 -3.301 0.00 0.00 -0.272 OA BRANCH 49 52 ATOM 52 S LIG 1 5.764 -0.420 -2.062 0.00 0.00 +0.078 S ATOM 53 O LIG 1 6.746 -0.486 -0.998 0.00 0.00 -0.150 OA ATOM 54 O LIG 1 6.111 0.155 -3.343 0.00 0.00 -0.150 OA BRANCH 52 55 ATOM 55 C LIG 1 5.131 -2.054 -2.315 0.00 0.00 +0.150 A ATOM 56 C LIG 1 4.683 -2.812 -1.229 0.00 0.00 +0.147 A ATOM 57 C LIG 1 4.169 -4.094 -1.446 0.00 0.00 +0.047 A ATOM 58 C LIG 1 4.138 -4.625 -2.737 0.00 0.00 +0.004 A ATOM 59 C LIG 1 4.601 -3.872 -3.817 0.00 0.00 +0.002 A ATOM 60 C LIG 1 5.096 -2.582 -3.610 0.00 0.00 +0.032 A BRANCH 56 61 ATOM 61 O LIG 1 4.658 -2.278 0.031 0.00 0.00 -0.493 OA ATOM 62 C LIG 1 5.579 -2.952 0.895 0.00 0.00 +0.277 C ENDBRANCH 56 61 ENDBRANCH 52 55 ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 16