REMARK Name = BDB031184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.587 -1.244 -1.495 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -2.626 -2.164 -1.875 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.257 -2.292 -1.377 0.00 0.00 +0.144 C ATOM 4 C LIG 1 -0.846 -3.724 -1.722 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -1.702 -4.071 -2.936 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -3.009 -3.329 -2.661 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.742 -1.365 -1.914 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.369 -1.263 -2.010 0.00 0.00 +0.129 A ATOM 9 N LIG 1 -0.447 -0.892 -3.331 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -1.109 -1.248 -4.007 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 0.477 0.088 -3.545 0.00 0.00 +0.117 A ATOM 12 C LIG 1 1.117 0.287 -2.335 0.00 0.00 +0.143 A ATOM 13 N LIG 1 0.553 -0.556 -1.389 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 2.163 1.302 -2.097 0.00 0.00 +0.266 C ATOM 15 N LIG 1 2.979 1.220 -0.949 0.00 0.00 -0.296 N ATOM 16 C LIG 1 2.834 0.176 0.066 0.00 0.00 +0.109 C ATOM 17 C LIG 1 4.093 -0.027 0.906 0.00 0.00 +0.027 C ATOM 18 C LIG 1 4.625 1.301 1.453 0.00 0.00 +0.022 C ATOM 19 C LIG 1 4.883 2.257 0.284 0.00 0.00 +0.027 C ATOM 20 C LIG 1 3.611 2.468 -0.527 0.00 0.00 +0.109 C ATOM 21 O LIG 1 2.304 2.222 -2.907 0.00 0.00 -0.268 OA BRANCH 18 22 ATOM 22 C LIG 1 5.857 1.108 2.316 0.00 0.00 -0.041 A ATOM 23 C LIG 1 7.042 0.566 1.808 0.00 0.00 +0.023 A ATOM 24 C LIG 1 8.130 0.416 2.656 0.00 0.00 +0.111 A ATOM 25 N LIG 1 8.121 0.765 3.959 0.00 0.00 -0.263 NA ATOM 26 C LIG 1 6.971 1.287 4.434 0.00 0.00 +0.111 A ATOM 27 C LIG 1 5.832 1.475 3.665 0.00 0.00 +0.023 A ENDBRANCH 18 22 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 O LIG 1 -1.870 -5.470 -3.071 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -2.299 -5.818 -2.269 0.00 0.00 +0.210 HD ENDBRANCH 5 28 BRANCH 1 30 ATOM 30 C LIG 1 -3.176 -0.063 -0.595 0.00 0.00 +0.146 C BRANCH 30 34 ATOM 31 C LIG 1 -5.613 0.113 2.159 0.00 0.00 +0.255 A ATOM 32 N LIG 1 -4.450 0.301 2.785 0.00 0.00 -0.040 NA ATOM 33 O LIG 1 -3.491 0.245 1.786 0.00 0.00 -0.355 OA ATOM 34 C LIG 1 -4.095 0.023 0.581 0.00 0.00 +0.153 A ATOM 35 C LIG 1 -5.455 -0.071 0.779 0.00 0.00 +0.115 A BRANCH 31 37 ATOM 36 C LIG 1 -6.677 0.348 4.220 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -6.791 0.102 2.823 0.00 0.00 -0.478 OA ENDBRANCH 31 37 ENDBRANCH 30 34 BRANCH 30 38 ATOM 38 C LIG 1 -3.056 1.247 -1.414 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -2.253 2.307 -0.649 0.00 0.00 +0.008 C ATOM 40 C LIG 1 -4.390 1.849 -1.871 0.00 0.00 +0.008 C ENDBRANCH 30 38 ENDBRANCH 1 30 TORSDOF 8