REMARK Name = BDB025530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.031 1.062 -1.530 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.059 1.965 -1.669 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.872 2.959 -1.761 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.232 -0.135 -1.330 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.463 0.899 0.327 0.00 0.00 +0.241 C ATOM 6 N LIG 1 -2.405 0.880 -1.050 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.371 1.665 -1.733 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.729 1.603 -3.220 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.206 1.229 -3.226 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.325 0.309 -2.012 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -1.633 1.565 0.960 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.555 0.588 -4.439 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.521 0.477 -4.450 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.512 0.079 1.094 0.00 0.00 +0.197 C BRANCH 14 15 ATOM 15 N LIG 1 -4.824 0.706 0.959 0.00 0.00 -0.239 N ATOM 16 N LIG 1 -5.019 1.947 1.453 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -6.277 2.291 1.212 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 -6.881 1.249 0.576 0.00 0.00 +0.086 A ATOM 19 C LIG 1 -5.979 0.229 0.402 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 -8.364 1.275 0.138 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -8.736 0.863 -1.262 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -9.128 -0.001 -0.098 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 14 15 BRANCH 14 23 ATOM 23 C LIG 1 -3.453 -1.458 0.845 0.00 0.00 +0.019 C ATOM 24 C LIG 1 -4.251 -2.224 1.917 0.00 0.00 +0.010 C BRANCH 23 26 ATOM 25 C LIG 1 -1.165 -1.838 2.021 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -2.018 -2.033 0.774 0.00 0.00 +0.002 C ENDBRANCH 23 26 ENDBRANCH 14 23 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 27 ATOM 27 C LIG 1 2.452 1.577 -1.458 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 C LIG 1 3.318 2.675 -2.100 0.00 0.00 +0.231 C ATOM 29 O LIG 1 2.892 3.803 -2.351 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.612 2.348 -2.379 0.00 0.00 -0.328 N ATOM 31 H LIG 1 5.045 1.499 -2.035 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 5.214 3.078 -2.737 0.00 0.00 +0.145 HD ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 2.769 1.431 0.041 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 4.032 0.648 0.316 0.00 0.00 -0.045 A ATOM 35 C LIG 1 4.078 -0.727 0.062 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.251 -1.452 0.293 0.00 0.00 +0.009 A ATOM 37 C LIG 1 6.406 -0.826 0.787 0.00 0.00 -0.018 A ATOM 38 C LIG 1 6.344 0.552 1.048 0.00 0.00 +0.009 A ATOM 39 C LIG 1 5.173 1.282 0.819 0.00 0.00 +0.004 A BRANCH 37 40 ATOM 40 C LIG 1 7.641 -1.591 1.029 0.00 0.00 -0.018 A ATOM 41 C LIG 1 8.299 -1.532 2.269 0.00 0.00 +0.008 A ATOM 42 C LIG 1 9.471 -2.258 2.500 0.00 0.00 +0.001 A ATOM 43 C LIG 1 10.007 -3.055 1.492 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.371 -3.130 0.256 0.00 0.00 +0.001 A ATOM 45 C LIG 1 8.198 -2.404 0.027 0.00 0.00 +0.008 A ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 2 27 TORSDOF 12