REMARK Name = BDB004237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.216 0.165 1.243 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 1.272 -0.960 1.269 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.043 -0.648 1.989 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -0.770 0.587 1.399 0.00 0.00 -0.024 C ATOM 5 C LIG 1 -1.922 1.014 2.346 0.00 0.00 +0.026 C ATOM 6 C LIG 1 -3.213 0.236 2.092 0.00 0.00 +0.105 C ATOM 7 N LIG 1 -3.674 0.445 0.717 0.00 0.00 -0.330 N ATOM 8 C LIG 1 -2.699 0.899 -0.276 0.00 0.00 +0.105 C ATOM 9 C LIG 1 -1.344 0.239 -0.005 0.00 0.00 +0.026 C ATOM 10 C LIG 1 0.249 1.752 1.310 0.00 0.00 +0.022 C ATOM 11 C LIG 1 1.582 1.357 0.658 0.00 0.00 +0.085 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -5.034 0.430 0.437 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -5.926 -0.354 1.183 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -7.300 -0.387 0.908 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.844 0.369 -0.137 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -6.967 1.156 -0.891 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.593 1.179 -0.608 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -9.344 0.293 -0.420 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.759 -0.729 -1.510 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -9.540 -0.110 -2.893 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -10.346 1.057 -3.097 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -10.393 1.938 -2.052 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -10.958 3.182 -2.337 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -11.061 4.143 -1.339 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -10.614 3.880 -0.049 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -10.060 2.633 0.242 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.948 1.647 -0.755 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -9.179 -2.123 -1.333 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -7.940 -2.497 -1.874 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -7.430 -3.781 -1.672 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.151 -4.711 -0.927 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.380 -4.356 -0.379 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.889 -3.071 -0.577 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -11.612 5.347 -1.667 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -11.614 5.912 -0.877 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 36 ATOM 36 C LIG 1 2.795 0.425 2.578 0.00 0.00 +0.180 C BRANCH 36 46 ATOM 37 N LIG 1 11.088 -1.140 -0.515 0.00 0.00 -0.282 N ATOM 38 C LIG 1 10.814 0.139 -0.053 0.00 0.00 +0.248 C ATOM 39 O LIG 1 11.561 1.094 0.013 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 9.400 0.156 0.343 0.00 0.00 +0.042 A ATOM 41 C LIG 1 8.845 -1.090 0.016 0.00 0.00 -0.018 A ATOM 42 C LIG 1 7.510 -1.364 0.270 0.00 0.00 +0.011 A ATOM 43 C LIG 1 6.775 -0.348 0.869 0.00 0.00 -0.025 A ATOM 44 C LIG 1 5.326 -0.356 1.251 0.00 0.00 +0.143 C ATOM 45 N LIG 1 5.144 0.933 1.917 0.00 0.00 -0.292 N ATOM 46 C LIG 1 3.986 1.391 2.503 0.00 0.00 +0.230 C ATOM 47 O LIG 1 3.905 2.526 2.979 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 6.321 1.789 1.824 0.00 0.00 +0.143 C ATOM 49 C LIG 1 7.349 0.902 1.195 0.00 0.00 -0.025 A ATOM 50 C LIG 1 8.681 1.181 0.931 0.00 0.00 +0.019 A ATOM 51 C LIG 1 9.884 -1.953 -0.618 0.00 0.00 +0.144 C BRANCH 37 58 ATOM 52 O LIG 1 15.849 -1.070 -3.290 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 14.818 -1.125 -2.626 0.00 0.00 +0.219 C ATOM 54 N LIG 1 13.604 -0.801 -3.179 0.00 0.00 -0.255 N ATOM 55 H LIG 1 13.625 -0.489 -4.141 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 12.353 -0.983 -2.635 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.347 -0.822 -3.324 0.00 0.00 -0.273 OA ATOM 58 C LIG 1 12.319 -1.523 -1.197 0.00 0.00 +0.163 C ATOM 59 C LIG 1 13.589 -1.126 -0.445 0.00 0.00 +0.041 C ATOM 60 C LIG 1 14.804 -1.635 -1.204 0.00 0.00 +0.098 C ENDBRANCH 37 58 ENDBRANCH 36 46 ENDBRANCH 1 36 TORSDOF 7