REMARK Name = BDB005800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.152 -0.500 -0.798 0.00 0.00 -0.307 N ATOM 2 C LIG 1 -0.918 -1.610 -0.446 0.00 0.00 +0.097 A ATOM 3 C LIG 1 0.021 -2.634 -0.325 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.359 -3.912 0.080 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.704 -4.072 0.340 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.643 -3.100 0.213 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.271 -2.203 -0.656 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.276 -1.857 -0.196 0.00 0.00 +0.099 A ATOM 9 C LIG 1 1.151 -0.939 -0.976 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.154 -0.126 -1.414 0.00 0.00 -0.293 N ATOM 11 C LIG 1 3.463 -0.383 -0.757 0.00 0.00 +0.105 C ATOM 12 C LIG 1 4.590 0.279 -1.564 0.00 0.00 +0.139 C ATOM 13 C LIG 1 5.774 0.193 -0.615 0.00 0.00 +0.033 C ATOM 14 C LIG 1 5.159 0.367 0.780 0.00 0.00 +0.004 C ATOM 15 O LIG 1 4.816 -0.368 -2.814 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 3.587 -0.893 -3.361 0.00 0.00 +0.179 C ATOM 17 C LIG 1 3.637 0.280 0.601 0.00 0.00 +0.025 C ATOM 18 C LIG 1 2.321 -0.128 -2.906 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -2.216 -5.380 0.783 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -3.527 -5.522 1.017 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -4.238 -4.817 0.921 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -3.716 -6.791 1.400 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -4.784 -7.301 1.699 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -2.499 -7.430 1.399 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -1.532 -6.457 0.983 0.00 0.00 -0.053 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -3.361 -0.906 -0.348 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -4.013 -0.357 0.764 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -5.036 0.567 0.579 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -5.827 1.272 1.928 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -5.390 0.912 -0.715 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -4.798 0.396 -1.819 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -3.813 -0.510 -1.608 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 34 ATOM 33 C LIG 1 -0.725 1.344 -2.340 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -0.624 0.887 -0.880 0.00 0.00 +0.091 C BRANCH 34 35 ATOM 35 C LIG 1 0.131 1.903 0.035 0.00 0.00 +0.012 C ATOM 36 C LIG 1 0.164 1.462 1.520 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -0.970 2.077 2.335 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -0.894 3.614 2.362 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -0.209 4.119 3.632 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -0.193 4.185 1.118 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.465 3.325 -0.110 0.00 0.00 +0.006 C ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 5