REMARK Name = BDB042067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.379 -0.789 -0.328 0.00 0.00 -0.297 NA ATOM 2 C LIG 1 0.024 -0.459 1.061 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -1.481 -0.602 0.735 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -2.203 -1.704 1.511 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -3.595 -1.945 0.906 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -4.137 -0.770 0.210 0.00 0.00 -0.292 NA ATOM 7 C LIG 1 -3.781 0.475 0.883 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.265 0.720 0.809 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.028 -1.021 -0.689 0.00 0.00 +0.093 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.899 0.388 -1.038 0.00 0.00 +0.119 C BRANCH 10 17 ATOM 11 N LIG 1 6.894 0.032 -0.041 0.00 0.00 -0.282 N ATOM 12 C LIG 1 6.409 1.304 0.226 0.00 0.00 +0.248 C ATOM 13 O LIG 1 7.025 2.288 0.586 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 4.964 1.270 -0.030 0.00 0.00 +0.042 A ATOM 15 C LIG 1 4.642 0.009 -0.525 0.00 0.00 -0.018 A ATOM 16 C LIG 1 3.334 -0.297 -0.856 0.00 0.00 +0.010 A ATOM 17 C LIG 1 2.343 0.687 -0.675 0.00 0.00 -0.033 A ATOM 18 C LIG 1 2.699 1.963 -0.175 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.024 2.264 0.152 0.00 0.00 +0.014 A ATOM 20 C LIG 1 5.872 -0.827 -0.627 0.00 0.00 +0.144 C BRANCH 11 27 ATOM 21 O LIG 1 12.375 0.327 -0.506 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 11.163 0.204 -0.354 0.00 0.00 +0.219 C ATOM 23 N LIG 1 10.292 0.460 -1.383 0.00 0.00 -0.255 N ATOM 24 H LIG 1 10.708 0.781 -2.246 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 8.936 0.228 -1.421 0.00 0.00 +0.240 C ATOM 26 O LIG 1 8.316 0.351 -2.476 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 8.309 -0.309 -0.125 0.00 0.00 +0.163 C ATOM 28 C LIG 1 9.121 0.137 1.091 0.00 0.00 +0.041 C ATOM 29 C LIG 1 10.562 -0.321 0.929 0.00 0.00 +0.098 C ENDBRANCH 11 27 ENDBRANCH 10 17 ENDBRANCH 1 10 BRANCH 6 30 ATOM 30 C LIG 1 -5.567 -0.923 -0.166 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -5.963 -0.120 -1.425 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.001 0.438 -2.286 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.376 1.122 -3.446 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.721 1.244 -3.782 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.691 0.672 -2.965 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.316 -0.012 -1.806 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -6.540 -0.775 1.015 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -6.962 0.483 1.480 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -7.846 0.590 2.555 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.324 -0.557 3.184 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.921 -1.813 2.736 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.037 -1.922 1.660 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 6 30 TORSDOF 6