REMARK Name = BDB052218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.027 -0.606 -0.602 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -0.059 0.245 -1.709 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.232 0.961 -1.956 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -2.336 0.843 -1.107 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -2.252 -0.002 -0.002 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.079 -0.722 0.249 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.301 -1.374 -0.319 0.00 0.00 +0.065 C BRANCH 7 8 ATOM 8 C LIG 1 2.409 -0.496 0.314 0.00 0.00 +0.170 C BRANCH 8 12 ATOM 9 N LIG 1 6.625 -0.762 -0.264 0.00 0.00 -0.327 N ATOM 10 C LIG 1 6.148 -1.051 1.096 0.00 0.00 +0.120 C ATOM 11 C LIG 1 4.690 -0.567 1.283 0.00 0.00 +0.104 C ATOM 12 N LIG 1 3.719 -1.214 0.370 0.00 0.00 -0.287 NA ATOM 13 C LIG 1 4.324 -1.401 -0.973 0.00 0.00 +0.104 C ATOM 14 C LIG 1 5.593 -0.568 -1.288 0.00 0.00 +0.120 C BRANCH 9 19 ATOM 15 C LIG 1 12.197 0.123 -1.332 0.00 0.00 +0.044 C ATOM 16 C LIG 1 10.742 -0.081 -1.038 0.00 0.00 -0.050 A ATOM 17 C LIG 1 9.764 0.409 -1.903 0.00 0.00 +0.005 A ATOM 18 C LIG 1 8.404 0.184 -1.643 0.00 0.00 +0.023 A ATOM 19 C LIG 1 7.968 -0.537 -0.520 0.00 0.00 +0.030 A ATOM 20 C LIG 1 8.974 -1.033 0.325 0.00 0.00 +0.023 A ATOM 21 C LIG 1 10.336 -0.817 0.073 0.00 0.00 +0.005 A ENDBRANCH 9 19 ENDBRANCH 8 12 BRANCH 8 22 ATOM 22 C LIG 1 1.923 -0.120 1.724 0.00 0.00 +0.322 C ATOM 23 O LIG 1 1.486 -0.866 2.587 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 2.052 1.202 1.981 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 1.705 1.296 2.893 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 8 22 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 O LIG 1 -3.415 1.595 -1.477 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.609 1.519 -0.694 0.00 0.00 +0.235 C BRANCH 27 28 ATOM 28 C LIG 1 -5.473 0.335 -1.126 0.00 0.00 +0.100 C BRANCH 28 29 ATOM 29 C LIG 1 -6.658 0.162 -0.252 0.00 0.00 +0.086 A ATOM 30 C LIG 1 -6.910 -0.796 0.706 0.00 0.00 +0.126 A ATOM 31 C LIG 1 -6.175 -1.961 1.228 0.00 0.00 +0.088 C ATOM 32 O LIG 1 -8.136 -0.535 1.248 0.00 0.00 -0.440 OA ATOM 33 C LIG 1 -8.574 0.581 0.582 0.00 0.00 +0.228 A ATOM 34 N LIG 1 -7.721 1.034 -0.319 0.00 0.00 -0.214 NA BRANCH 33 35 ATOM 35 C LIG 1 -9.887 1.101 0.954 0.00 0.00 +0.037 A ATOM 36 C LIG 1 -10.394 2.234 0.299 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -11.648 2.754 0.632 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -12.411 2.147 1.627 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -11.923 1.022 2.288 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -10.669 0.502 1.954 0.00 0.00 +0.013 A ENDBRANCH 33 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 11