REMARK Name = BDB043610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.640 1.157 0.670 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.430 0.505 -0.033 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.732 0.505 0.697 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.721 0.782 1.673 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.499 0.090 -1.191 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.018 0.016 0.180 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.339 -1.308 0.906 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.404 -2.227 0.274 0.00 0.00 -0.015 C ATOM 9 C LIG 1 3.071 -2.617 -1.166 0.00 0.00 +0.007 C ATOM 10 C LIG 1 3.556 -3.493 1.126 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 3.040 1.170 0.354 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 3.246 1.414 1.753 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 3.773 2.238 1.807 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 4.379 0.935 -0.345 0.00 0.00 +0.129 C BRANCH 14 15 ATOM 15 C LIG 1 5.161 2.231 -0.481 0.00 0.00 +0.218 C ATOM 16 N LIG 1 6.306 2.198 -1.255 0.00 0.00 -0.297 N ATOM 17 C LIG 1 6.848 1.033 -1.963 0.00 0.00 +0.139 C ATOM 18 C LIG 1 8.329 0.794 -1.595 0.00 0.00 +0.137 C ATOM 19 O LIG 1 9.098 2.003 -1.772 0.00 0.00 -0.373 OA ATOM 20 C LIG 1 8.575 3.123 -1.040 0.00 0.00 +0.179 C ATOM 21 C LIG 1 7.118 3.405 -1.412 0.00 0.00 +0.136 C ATOM 22 O LIG 1 4.799 3.249 0.112 0.00 0.00 -0.276 OA BRANCH 18 23 ATOM 23 C LIG 1 8.532 0.218 -0.183 0.00 0.00 +0.048 C BRANCH 23 24 ATOM 24 C LIG 1 8.090 -1.241 -0.075 0.00 0.00 +0.080 C BRANCH 24 25 ATOM 25 N LIG 1 8.278 -1.727 1.285 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 9.260 -1.653 1.550 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 8.047 -2.719 1.334 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -2.821 0.494 0.118 0.00 0.00 -0.304 N ATOM 29 H LIG 1 -2.864 0.510 -0.895 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -3.298 -0.649 0.727 0.00 0.00 +0.217 C ATOM 31 O LIG 1 -2.913 -1.014 1.836 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.275 -1.485 -0.093 0.00 0.00 +0.084 C BRANCH 32 33 ATOM 33 C LIG 1 -3.490 -2.149 -1.242 0.00 0.00 +0.048 C BRANCH 33 34 ATOM 34 C LIG 1 -4.185 -3.370 -1.816 0.00 0.00 -0.039 A ATOM 35 C LIG 1 -4.201 -4.626 -1.141 0.00 0.00 -0.015 A ATOM 36 C LIG 1 -4.905 -5.707 -1.731 0.00 0.00 -0.018 A ATOM 37 C LIG 1 -4.947 -6.955 -1.088 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -4.303 -7.157 0.132 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -3.607 -6.113 0.722 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.560 -5.530 -2.958 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -5.529 -4.303 -3.615 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -3.555 -4.866 0.094 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -4.846 -3.233 -3.050 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 32 33 BRANCH 32 44 ATOM 44 C LIG 1 -5.474 -0.664 -0.602 0.00 0.00 +0.048 C BRANCH 44 45 ATOM 45 C LIG 1 -6.453 -0.302 0.501 0.00 0.00 -0.039 A ATOM 46 C LIG 1 -7.420 -1.226 0.995 0.00 0.00 -0.015 A ATOM 47 C LIG 1 -8.288 -0.810 2.037 0.00 0.00 -0.018 A ATOM 48 C LIG 1 -9.249 -1.697 2.550 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -9.368 -2.994 2.055 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -8.528 -3.420 1.036 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -8.184 0.488 2.558 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -7.234 1.381 2.071 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -7.570 -2.548 0.513 0.00 0.00 +0.009 A ATOM 54 C LIG 1 -6.375 0.989 1.051 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 32 44 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 55 ATOM 55 C LIG 1 -1.679 2.661 0.361 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 C LIG 1 -0.679 3.462 1.200 0.00 0.00 +0.004 C BRANCH 56 57 ATOM 57 C LIG 1 -0.676 4.960 0.887 0.00 0.00 +0.019 C BRANCH 57 58 ATOM 58 C LIG 1 -0.147 5.273 -0.513 0.00 0.00 +0.103 C BRANCH 58 59 ATOM 59 N LIG 1 0.083 6.695 -0.699 0.00 0.00 -0.327 N ATOM 60 H LIG 1 -0.714 7.214 -1.051 0.00 0.00 +0.148 HD BRANCH 59 61 ATOM 61 C LIG 1 1.015 7.512 -0.181 0.00 0.00 +0.130 C ATOM 62 S LIG 1 0.739 9.158 -0.234 0.00 0.00 -0.019 S BRANCH 61 64 ATOM 63 C LIG 1 2.823 5.800 0.272 0.00 0.00 +0.127 C ATOM 64 N LIG 1 2.151 7.075 0.386 0.00 0.00 -0.330 N ATOM 65 H LIG 1 2.731 7.837 0.718 0.00 0.00 +0.147 HD ENDBRANCH 61 64 ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 24