REMARK Name = BDB029647 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.349 -1.123 0.584 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 -1.863 0.086 -0.125 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -0.441 -0.046 -0.718 0.00 0.00 +0.120 C ATOM 4 N LIG 1 0.537 -0.320 0.349 0.00 0.00 -0.326 N ATOM 5 C LIG 1 0.043 -1.081 1.509 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.222 -1.895 1.149 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.879 -0.016 0.199 0.00 0.00 +0.048 A ATOM 8 C LIG 1 2.466 0.301 -1.034 0.00 0.00 +0.134 A ATOM 9 N LIG 1 3.771 0.614 -1.243 0.00 0.00 -0.249 NA ATOM 10 C LIG 1 4.572 0.624 -0.156 0.00 0.00 +0.125 A ATOM 11 C LIG 1 4.113 0.335 1.121 0.00 0.00 +0.035 A ATOM 12 C LIG 1 2.761 0.016 1.286 0.00 0.00 +0.027 A BRANCH 10 13 ATOM 13 C LIG 1 6.012 0.970 -0.391 0.00 0.00 +0.263 C ATOM 14 N LIG 1 6.936 0.259 0.365 0.00 0.00 -0.305 N ATOM 15 H LIG 1 6.626 -0.611 0.781 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.345 1.812 -1.218 0.00 0.00 -0.269 OA BRANCH 14 17 ATOM 17 C LIG 1 8.363 0.401 0.099 0.00 0.00 +0.099 C ATOM 18 C LIG 1 8.784 -0.285 -1.221 0.00 0.00 +0.182 C ATOM 19 O LIG 1 10.034 -0.981 -1.116 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 11.023 -0.185 -0.472 0.00 0.00 +0.160 C ATOM 21 C LIG 1 10.680 -0.014 1.005 0.00 0.00 +0.030 C ATOM 22 C LIG 1 9.181 -0.131 1.275 0.00 0.00 +0.027 C ENDBRANCH 14 17 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 -3.342 -0.782 1.614 0.00 0.00 +0.121 C BRANCH 23 33 ATOM 24 C LIG 1 -8.920 0.848 -1.332 0.00 0.00 +0.019 A ATOM 25 C LIG 1 -8.471 -0.476 -1.876 0.00 0.00 +0.252 A ATOM 26 O LIG 1 -9.111 -1.075 -2.735 0.00 0.00 -0.268 OA ATOM 27 N LIG 1 -7.307 -0.996 -1.371 0.00 0.00 -0.321 N ATOM 28 H LIG 1 -7.018 -1.888 -1.747 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 -6.535 -0.346 -0.402 0.00 0.00 +0.068 A ATOM 30 C LIG 1 -6.941 0.890 0.096 0.00 0.00 +0.088 A ATOM 31 N LIG 1 -6.257 1.585 1.030 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 -5.114 1.015 1.481 0.00 0.00 +0.116 A ATOM 33 C LIG 1 -4.619 -0.213 1.044 0.00 0.00 -0.013 A ATOM 34 C LIG 1 -5.361 -0.908 0.080 0.00 0.00 +0.034 A ATOM 35 C LIG 1 -8.175 1.482 -0.408 0.00 0.00 +0.038 A BRANCH 24 37 ATOM 36 C LIG 1 -11.432 0.778 -1.296 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -10.191 1.427 -1.891 0.00 0.00 +0.037 C ENDBRANCH 24 37 ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 6