REMARK Name = BDB024105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.332 0.228 -0.729 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -0.173 0.667 -0.112 0.00 0.00 -0.269 N ATOM 3 H LIG 1 -0.240 1.204 0.742 0.00 0.00 +0.156 HD ATOM 4 O LIG 1 -1.359 -0.501 -1.719 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.151 0.418 -0.468 0.00 0.00 +0.125 A ATOM 6 N LIG 1 2.039 0.959 0.391 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 3.359 0.770 0.128 0.00 0.00 +0.121 A ATOM 8 C LIG 1 3.855 0.062 -0.961 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.909 -0.479 -1.831 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.544 -0.301 -1.585 0.00 0.00 +0.044 A BRANCH 8 11 ATOM 11 C LIG 1 5.277 -0.106 -1.198 0.00 0.00 +0.021 A ATOM 12 C LIG 1 6.265 -0.008 -0.242 0.00 0.00 +0.117 A ATOM 13 N LIG 1 7.463 -0.245 -0.872 0.00 0.00 -0.263 N ATOM 14 N LIG 1 7.307 -0.467 -2.195 0.00 0.00 -0.178 NA ATOM 15 C LIG 1 5.988 -0.396 -2.383 0.00 0.00 +0.143 A BRANCH 13 16 ATOM 16 C LIG 1 8.808 -0.236 -0.262 0.00 0.00 +0.081 C ATOM 17 C LIG 1 8.830 -1.135 0.991 0.00 0.00 +0.038 C ATOM 18 C LIG 1 9.871 -0.785 -1.244 0.00 0.00 +0.038 C BRANCH 16 19 ATOM 19 C LIG 1 9.195 1.222 0.085 0.00 0.00 +0.185 C BRANCH 19 20 ATOM 20 O LIG 1 8.483 1.722 1.217 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 8.735 2.657 1.321 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.611 0.760 -0.010 0.00 0.00 +0.171 C BRANCH 22 23 ATOM 23 C LIG 1 -2.840 0.170 1.374 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -2.475 -1.149 1.691 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.714 -1.665 2.967 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.323 -0.875 3.938 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.699 0.432 3.637 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.462 0.951 2.363 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.813 0.743 -0.869 0.00 0.00 -0.301 NA ATOM 30 H LIG 1 -4.544 1.304 -0.434 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.351 -0.581 -1.211 0.00 0.00 +0.089 C BRANCH 31 33 ATOM 32 C LIG 1 -6.059 -2.409 -0.841 0.00 0.00 +0.014 C ATOM 33 C LIG 1 -5.555 -1.048 -0.347 0.00 0.00 +0.030 C BRANCH 33 34 ATOM 34 C LIG 1 -6.704 -0.050 -0.291 0.00 0.00 -0.043 A ATOM 35 C LIG 1 -7.170 0.399 0.955 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -8.221 1.316 1.035 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -8.823 1.797 -0.131 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -8.369 1.355 -1.376 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -7.318 0.436 -1.455 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 -9.900 2.739 -0.049 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -10.771 3.503 0.021 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12